(3-chlorophenyl)methyl carbamimidothioate;hydrochloride

C8H10Cl2N2S — CID 13266247

IUPAC(3-chlorophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc(Cl)c1
InChIInChI=1S/C8H9ClN2S.ClH/c9-7-3-1-2-6(4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKeyYKIYRIHELXCHJD-UHFFFAOYSA-N
MW237.16 g/mol
LogP2.89
Rot. Bonds2

About (3-chlorophenyl)methyl carbamimidothioate;hydrochloride

(3-chlorophenyl)methyl carbamimidothioate;hydrochloride (PubChem CID 13266247) has the molecular formula C8H10Cl2N2S and a molecular weight of 237.16 g/mol. Its IUPAC name is (3-chlorophenyl)methyl carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name(3-chlorophenyl)methyl carbamimidothioate;hydrochloride
PubChem CID13266247
Molecular FormulaC8H10Cl2N2S
Molecular Weight237.16 g/mol
Exact Mass235.99
IUPAC Name(3-chlorophenyl)methyl carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SCc1cccc(Cl)c1
InChIInChI=1S/C8H9ClN2S.ClH/c9-7-3-1-2-6(4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKeyYKIYRIHELXCHJD-UHFFFAOYSA-N
XLogP2.89
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.16
LogP ≤ 52.89
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

p-Chlorobenzylpseudothiuronium chloride
CID 68342
S-Benzylthiuronium chloride
CID 10852
Pseudourea, 2-(2-chlorobenzyl)-2-thio-, hydrochloride
CID 199161
2-(3,4-Dichloro-benzyl)-isothiourea hydrochloride
CID 2830968
Rrd-251
CID 234811
P-Chlorobenzylpseudothiuronium bromide
CID 15945669
4-Chlorobenzyl carbamimidothioate
CID 68343
2-Chlorobenzyl Carbamimidothioate
CID 199162
Benzyl Carbamimidothioate
CID 5138
S-(3,4-dichlorobenzyl)isothiourea
CID 348494
3-({[(3,4-Dichlorophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995526
Carbamimidothioic acid, (3-chlorophenyl)methyl ester
CID 426791

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl carbamimidothioate;hydrochloride?
The IUPAC name of (3-chlorophenyl)methyl carbamimidothioate;hydrochloride (CID 13266247) is (3-chlorophenyl)methyl carbamimidothioate;hydrochloride.
What is the SMILES notation for (3-chlorophenyl)methyl carbamimidothioate;hydrochloride?
The canonical SMILES for (3-chlorophenyl)methyl carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl carbamimidothioate;hydrochloride?
The InChIKey is YKIYRIHELXCHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2S.ClH/c9-7-3-1-2-6(4-7)5-12-8(10)11;/h1-4H,5H2,(H3,10,11);1H.
What are the key properties of (3-chlorophenyl)methyl carbamimidothioate;hydrochloride?
(3-chlorophenyl)methyl carbamimidothioate;hydrochloride has a molecular weight of 237.16 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl carbamimidothioate;hydrochloride is sourced from PubChem (CID 13266247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).