3-Amino-1-((4-methoxyphenyl)methyl)thiourea
Basic information
- CAS
16735-76-5- Standard SMILES
COc1ccc(CNC(=S)NN)cc1- InChIKey
RJYHJXVBSQAYNL-UHFFFAOYSA-N- Molecular formula
- C9H13N3OS
- Average molar mass
- 211.29 g/mol
- Monoisotopic mass
- 211.07793322
Names & identifiers
- Preferred name
- 3-Amino-1-((4-methoxyphenyl)methyl)thiourea
- IUPAC
- 1-amino-3-[(4-methoxyphenyl)methyl]thiourea
- English name
- 4-(4-METHOXYBENZYL)-3-THIOSEMICARBAZIDE
- Molecular formula
- C9H13N3OS
- Molecular weight
- 211.28
Names & synonyms
3-amino-1-[(4-methoxyphenyl)methyl]thiourea3-Amino-1-((4-methoxyphenyl)methyl)thioureaRefChem:496691674-160-04-(4-Methoxybenzyl)-3-thiosemicarbazide16735-76-51-amino-3-[(4-methoxyphenyl)methyl]thioureaMFCD00060591Hydrazinecarbothioamide, N-[(4-methoxyphenyl)methyl]-n-(4-methoxybenzyl)hydrazinecarbothioamideMaybridge4_003693SCHEMBL6211890
Show more names
DTXSID60351868RJYHJXVBSQAYNL-UHFFFAOYSA-NHMS1531H194-(p-methoxybenzyl)thiosemicarbazide4-(p-methoxybenzyl)-thiosemicarbazideAKOS0010730134-(p-methoxybenzyl)- thiosemicarbazideSY063399
Database identifiers
- CAS
16735-76-5- PubChem CID
- 712130
- DTXSID
DTXSID60351868- EC Number
- 674-160-0
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 181
Physicochemical properties
- Melting point
- 131 · 131-133°C
- Boiling point
- 362.5 · 362.5±44.0 °C(Predicted)
- Density
- 1.224 · 1.224±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- 10.6 · 10.60±0.70(Predicted)
- Appearance
- White to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
- Risk Statements
- 23 · 23/24/25
- Safety Statements
- 22 · 22-36/37/39
- RIDADR
- 2811 · 2811
- 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
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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. 3 (50%)
Safety data
- ridadr
- 2811
- risk_code
- 23/24/25
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H319-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
4 records
Compound notes
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