[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride

C14H12Cl4N2S — CID 142720966

IUPAC[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SC(c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3N2S.ClH/c15-9-3-1-8(2-4-9)13(20-14(18)19)11-6-5-10(16)7-12(11)17;/h1-7,13H,(H3,18,19);1H
InChIKeyBNKAMXOUQXUMES-UHFFFAOYSA-N
MW382.14 g/mol
LogP5.78
Rot. Bonds3

About [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride

[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride (PubChem CID 142720966) has the molecular formula C14H12Cl4N2S and a molecular weight of 382.14 g/mol. Its IUPAC name is [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride.

Molecular Properties

Compound Name[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride
PubChem CID142720966
Molecular FormulaC14H12Cl4N2S
Molecular Weight382.14 g/mol
Exact Mass379.95
IUPAC Name[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride
SMILESCl.[H]/N=C(\N)SC(c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3N2S.ClH/c15-9-3-1-8(2-4-9)13(20-14(18)19)11-6-5-10(16)7-12(11)17;/h1-7,13H,(H3,18,19);1H
InChIKeyBNKAMXOUQXUMES-UHFFFAOYSA-N
XLogP5.78
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.14
LogP ≤ 55.78
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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Frequently Asked Questions

What is the IUPAC name of [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride?
The IUPAC name of [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride (CID 142720966) is [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride.
What is the SMILES notation for [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride?
The canonical SMILES for [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride is Cl.[H]/N=C(\N)SC(c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride?
The InChIKey is BNKAMXOUQXUMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2S.ClH/c15-9-3-1-8(2-4-9)13(20-14(18)19)11-6-5-10(16)7-12(11)17;/h1-7,13H,(H3,18,19);1H.
What are the key properties of [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride?
[(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride has a molecular weight of 382.14 g/mol, XLogP of 5.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-chlorophenyl)-(2,4-dichlorophenyl)methyl] carbamimidothioate;hydrochloride is sourced from PubChem (CID 142720966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).