(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride

C11H17ClN2OS — CID 158475685

IUPAC(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cc(C)c(C)c(OC)c1
InChIInChI=1S/C11H16N2OS.ClH/c1-7-4-9(6-15-11(12)13)5-10(14-3)8(7)2;/h4-5H,6H2,1-3H3,(H3,12,13);1H
InChIKeyYHQFJCRYXLJZCI-UHFFFAOYSA-N
MW260.79 g/mol
LogP2.86
Rot. Bonds3

About (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride

(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 158475685) has the molecular formula C11H17ClN2OS and a molecular weight of 260.79 g/mol. Its IUPAC name is (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride
PubChem CID158475685
Molecular FormulaC11H17ClN2OS
Molecular Weight260.79 g/mol
Exact Mass260.08
IUPAC Name(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cc(C)c(C)c(OC)c1
InChIInChI=1S/C11H16N2OS.ClH/c1-7-4-9(6-15-11(12)13)5-10(14-3)8(7)2;/h4-5H,6H2,1-3H3,(H3,12,13);1H
InChIKeyYHQFJCRYXLJZCI-UHFFFAOYSA-N
XLogP2.86
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(4-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 12526770
(3-methylphenyl)methyl carbamimidothioate;hydrochloride
CID 47109162
[3-methyl-4-(3-methylbutoxy)phenyl]methyl carbamimidothioate
CID 27378583
(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl carbamimidothioate
CID 65211555
ethyl 2-(carbamimidoylsulfanylmethyl)-6-methoxybenzoate
CID 10038677
benzyl carbamimidothioate;hydron;iodide
CID 174804173
methyl 5-(carbamimidoylsulfanylmethyl)-2-hydroxybenzoate
CID 7303583
ethyl 3-(carbamimidoylsulfanylmethyl)benzoate
CID 2731990
(4-pentoxyphenyl)methyl carbamimidothioate;hydrochloride
CID 44658057
2-methoxy-4-(methylsulfanylmethyl)benzenecarboximidamide
CID 106791936
4-[(3,4-dimethylphenyl)sulfanylmethyl]-2-methoxybenzenecarboximidamide
CID 106791895
[4-[(2R)-butan-2-yl]phenyl]methyl carbamimidothioate
CID 97179643

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride (CID 158475685) is (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1cc(C)c(C)c(OC)c1.
What is the InChIKey of (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is YHQFJCRYXLJZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS.ClH/c1-7-4-9(6-15-11(12)13)5-10(14-3)8(7)2;/h4-5H,6H2,1-3H3,(H3,12,13);1H.
What are the key properties of (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride?
(3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 260.79 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4,5-dimethylphenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 158475685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).