3-Amino-1-((furan-2-yl)methyl)thiourea
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Basic information
- CAS
96860-19-4- Standard SMILES
NNC(=S)NCc1ccco1- InChIKey
SUKUNUQYDORCFO-UHFFFAOYSA-N- Molecular formula
- C6H9N3OS
- Average molar mass
- 171.22 g/mol
- Monoisotopic mass
- 171.04663309
Names & identifiers
- Preferred name
- 3-Amino-1-((furan-2-yl)methyl)thiourea
- IUPAC
- 1-amino-3-(furan-2-ylmethyl)thiourea
- English name
- 4-(2-FURFURYL)-3-THIOSEMICARBAZIDE
- Molecular formula
- C6H9N3OS
- Molecular weight
- 171.22
Names & synonyms
3-amino-1-[(furan-2-yl)methyl]thiourea3-Amino-1-((furan-2-yl)methyl)thioureaRefChem:496693674-213-896860-19-44-(2-Furfuryl)-3-thiosemicarbazide3-amino-1-(furan-2-ylmethyl)thiourea1-amino-3-(furan-2-ylmethyl)thioureaMFCD00060333N-(furan-2-ylmethyl)hydrazinecarbothioamideN-(2-Furylmethyl)hydrazincarbothioamidN-[(Furan-2-yl)methyl]hydrazinecarbothioamide
Show more names
AKOS BBS-00001835IFLAB-BB F1074-05464-(FURFURYL)THIOSEMICARBAZIDE4-(2-furylmethyl)thiosemicarbazide1-amino-3-(2-methyl-3H-furan-2-yl)thioureaHydrazinecarbothioamide, N-(2-furanylmethyl)-
n-(2-furylmethyl)hydrazinecarbothioamide[(2-furylmethyl)amino]hydrazinomethane-1-thioneMaybridge1_008734n1-(2-furylmethyl)hydrazine-1-carbothioamideMLS001012207CHEMBL1350408SCHEMBL25062693HMS566E22
Database identifiers
- CAS
96860-19-4- PubChem CID
- 722972
- DTXSID
DTXSID60352315- ChEMBL
CHEMBL1350408- EC Number
- 674-213-8
Properties
Computed structural propertiesFilling in
- XLogP
- -0.2
- Topological polar surface area
- 95.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 142
Experimental & physicochemical properties
Solubility16.2 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 98 · 98-100°C
- Boiling point
- 296.9 · 296.9±42.0 °C(Predicted)
- Density
- 1.303 · 1.303±0.06 g/cm3(Predicted)
- pka
- 10.52 · 10.52±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 26 · 26-36/37/39
- HazardClass
- IRRITANT
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 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (50%)
Safety data
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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