(4-methylphenyl)methyl carbamimidothioate;hydrochloride

C9H13ClN2S — CID 12526770

IUPAC(4-methylphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(C)cc1
InChIInChI=1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
InChIKeyWTAFMQGTBRUAGV-UHFFFAOYSA-N
MW216.74 g/mol
LogP2.54
Rot. Bonds2

About (4-methylphenyl)methyl carbamimidothioate;hydrochloride

(4-methylphenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 12526770) has the molecular formula C9H13ClN2S and a molecular weight of 216.74 g/mol. Its IUPAC name is (4-methylphenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(4-methylphenyl)methyl carbamimidothioate;hydrochloride
PubChem CID12526770
Molecular FormulaC9H13ClN2S
Molecular Weight216.74 g/mol
Exact Mass216.05
IUPAC Name(4-methylphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1ccc(C)cc1
InChIInChI=1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H
InChIKeyWTAFMQGTBRUAGV-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'}

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Related Compounds

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CID 47109162
[4-(4-fluorophenyl)phenyl]methyl carbamimidothioate
CID 137440601
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
benzyl carbamimidothioate;hydron;iodide
CID 174804173
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
CID 97179643
[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl] carbamimidothioate
CID 36521631
(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
CID 44658057
(4-methylphenyl) carbamimidothioate;hydrochloride
CID 167442713
(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride
CID 158475685
[4-methyl-2-(trifluoromethyl)phenyl]methyl carbamimidothioate
CID 90322878
3-(4-methylphenyl)propanimidamide;hydrochloride
CID 69159205
[4-(benzenesulfonyl)phenyl]methyl carbamimidothioate
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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (4-methylphenyl)methyl carbamimidothioate;hydrochloride (CID 12526770) is (4-methylphenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (4-methylphenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (4-methylphenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1ccc(C)cc1.
What is the InChIKey of (4-methylphenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is WTAFMQGTBRUAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2S.ClH/c1-7-2-4-8(5-3-7)6-12-9(10)11;/h2-5H,6H2,1H3,(H3,10,11);1H.
What are the key properties of (4-methylphenyl)methyl carbamimidothioate;hydrochloride?
(4-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 (4-methylphenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 12526770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).