(3-methylphenyl)methyl carbamimidothioate;hydrochloride

C9H13ClN2S — CID 47109162

IUPAC(3-methylphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc(C)c1
InChIInChI=1S/C9H12N2S.ClH/c1-7-3-2-4-8(5-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
InChIKeyUOZSLIBHAYLJGA-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.54
Rot. Bonds2

About (3-methylphenyl)methyl carbamimidothioate;hydrochloride

(3-methylphenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 47109162) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is (3-methylphenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(3-methylphenyl)methyl carbamimidothioate;hydrochloride
PubChem CID47109162
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name(3-methylphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc(C)c1
InChIInChI=1S/C9H12N2S.ClH/c1-7-3-2-4-8(5-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
InChIKeyUOZSLIBHAYLJGA-UHFFFAOYSA-N
XLogP2.54
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (3-methylphenyl)methyl carbamimidothioate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
benzyl carbamimidothioate;hydron;iodide
CID 174804173
(3-pent-2-ynylphenyl)methyl carbamimidothioate
CID 91399687
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 44827695
1-bromo-3-(bromomethyl)benzene;(3-bromophenyl)methanol;bis((3-bromophenyl)methyl carbamimidothioate);dihydrobromide
CID 158566563
(1Z)-3-methyl-1-[(3-methylphenyl)methylsulfanyl]buta-1,3-dien-1-amine
CID 138709523
[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
CID 90322878
(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride
CID 158475685
5-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 63291473
2-(3-methylphenyl)ethanamine;hydrochloride
CID 47003273

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (3-methylphenyl)methyl carbamimidothioate;hydrochloride (CID 47109162) is (3-methylphenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (3-methylphenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (3-methylphenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1cccc(C)c1.
What is the InChIKey of (3-methylphenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is UOZSLIBHAYLJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.ClH/c1-7-3-2-4-8(5-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H.
What are the key properties of (3-methylphenyl)methyl carbamimidothioate;hydrochloride?
(3-methylphenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 216.74 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 47109162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).