[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid

C9H12N2OS — CID 174643734

IUPAC[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid
SMILESCN(C(=O)S)c1cccc(CN)c1
InChIInChI=1S/C9H12N2OS/c1-11(9(12)13)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3,(H,12,13)
InChIKeyZYRBCJOJOLEPKP-UHFFFAOYSA-N
MW196.28 g/mol
LogP1.63
Rot. Bonds2

About [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid

[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid (PubChem CID 174643734) has the molecular formula C9H12N2OS and a molecular weight of 196.28 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid
PubChem CID174643734
Molecular FormulaC9H12N2OS
Molecular Weight196.28 g/mol
Exact Mass196.07
IUPAC Name[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid
SMILESCN(C(=O)S)c1cccc(CN)c1
InChIInChI=1S/C9H12N2OS/c1-11(9(12)13)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3,(H,12,13)
InChIKeyZYRBCJOJOLEPKP-UHFFFAOYSA-N
XLogP1.63
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(aminomethyl)phenyl]-N-methylacetamide
CID 2760942
N-[3-(aminomethyl)phenyl]-N-methylcyclopropanecarboxamide
CID 62970436
N-[3-(aminomethyl)phenyl]-N-methyldecanamide
CID 65447779
N-[3-(aminomethyl)phenyl]-N-methylpiperidine-1-carboxamide
CID 79155347
N-[3-(aminomethyl)phenyl]-N-methyl-2-propan-2-yloxyacetamide
CID 112601744
N-[3-(aminomethyl)phenyl]-N,2,3-trimethylbenzamide
CID 62970953
N-[3-(aminomethyl)phenyl]-N-methyl-1H-pyrazole-5-carboxamide
CID 55180371
N-[3-(aminomethyl)phenyl]-2-(2,5-dimethylphenyl)-N-methylacetamide
CID 62971832
N-[3-(aminomethyl)phenyl]-N,3,6-trimethylpyridazine-4-carboxamide
CID 104668983
N-[3-(aminomethyl)phenyl]-4-fluoro-N,3-dimethylbenzamide
CID 63209459
N-[3-(aminomethyl)phenyl]-N,2-dimethyloxolane-3-carboxamide
CID 79751202
1-(aminomethyl)-3-[methyl(sulfamoyl)amino]benzene
CID 114958620

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid?
The IUPAC name of [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid (CID 174643734) is [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid.
What is the SMILES notation for [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid?
The canonical SMILES for [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid is CN(C(=O)S)c1cccc(CN)c1.
What is the InChIKey of [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid?
The InChIKey is ZYRBCJOJOLEPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-11(9(12)13)8-4-2-3-7(5-8)6-10/h2-5H,6,10H2,1H3,(H,12,13).
What are the key properties of [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid?
[3-(aminomethyl)phenyl]-methylcarbamothioic S-acid has a molecular weight of 196.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]-methylcarbamothioic S-acid is sourced from PubChem (CID 174643734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).