Basic information
- CAS
89226-13-1- Standard SMILES
CC(C)(C)OC(=O)NCC(N)=S- InChIKey
AGBIUUFZUPNDTM-UHFFFAOYSA-N- Molecular formula
- C7H14N2O2S
- Average molar mass
- 190.27 g/mol
- Monoisotopic mass
- 190.07759869
Names & identifiers
- Preferred name
- tert-butyl N-(carbamothioylmethyl)carbamate
- IUPAC
- tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate
- English name
- tert-Butyl 2-amino-2-thioxoethylcarbamate
- Molecular formula
- C7H14N2O2S
- Molecular weight
- 190.26
Names & synonyms
tert-butyl N-(carbamothioylmethyl)carbamateRefChem:896360818-971-189226-13-1tert-butyl (2-amino-2-thioxoethyl)carbamatetert-Butyl 2-amino-2-thioxoethylcarbamateMFCD09025922tert-butyl N-(2-amino-2-sulfanylideneethyl)carbamate2-(Boc-amino)ethanethioamidecarbamic acid, (2-amino-2-thioxoethyl)-, 1,1-dimethylethyl estertert-butyl n-(2-amino-2-thioxo-ethyl)carbamateSCHEMBL1000974
Show more names
TERT-BUTYL THIOCARBAMOYLMETHYLCARBAMATEERT-BUTYL 2-AMINO-2-THIOXOETHYLCARBAMATEThiocarbamoylmethyl-carbamic acid tert-butyl esterN-(2-amino-2-sulfanylideneethyl)carbamic acid tert-butyl esterCarbamic acid, N-(2-amino-2-thioxoethyl)-, 1,1-dimethylethyl ester
DTXSID30415901SBB091163AKOS010592380(tert-butoxycarbonylamino)acetothioamideFS-4542(N-t-butoxycarbonylamino) acetothioamide(tert-butoxycarbonyl-amino)acetothioamide2-(N-t-butoxycarbonylamino)thioacetamide
Database identifiers
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 96.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 186
Physicochemical properties
- Melting point
- 129 °C · 129 °C
- Density
- 1.152 · 1.152±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 11.35 · 11.35±0.46(Predicted)
- form
- solid
- color
- Off-white
- InChI
- InChI=1S/C7H14N2O2S/c1-7(2,3)11-6(10)9-4-5(8)12/h4H2,1-3H3,(H2,8,12)(H,9,10)
- InChIKey
- AGBIUUFZUPNDTM-UHFFFAOYSA-N
- SMILES
- C(OC(C)(C)C)(=O)NCC(N)=S
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- RIDADR
- 2811 · 2811
- HS Code
- 29309090 · 29309090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 2811
- hs_code
- 29309090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Usestert-Butyl 2-Amino-2-thioxoethylcarbamate is a reactant used in the synthesis of polyazole peptide antibiotic Goadsporin which is a powerful antibiotic. Also used in the total synthesis of ME1036 which is a broad spectrum parenteral carbapenem.
Upstream & downstream products
Downstream products
Suppliers50 total
上海凛南医药科技有限公司15900633975;13262632028
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Aladdin Scientific[email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
8 records
Compound notes
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