1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea

C15H15ClN2S2 — CID 971126

IUPAC1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2S2/c1-20-14-5-3-2-4-13(14)18-15(19)17-10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3,(H2,17,18,19)
InChIKeyRGCBXNSOVMZXEY-UHFFFAOYSA-N
MW322.89 g/mol
LogP4.55
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea

1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea (PubChem CID 971126) has the molecular formula C15H15ClN2S2 and a molecular weight of 322.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea
PubChem CID971126
Molecular FormulaC15H15ClN2S2
Molecular Weight322.89 g/mol
Exact Mass322.04
IUPAC Name1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea
SMILESCSc1ccccc1NC(=S)NCc1ccc(Cl)cc1
InChIInChI=1S/C15H15ClN2S2/c1-20-14-5-3-2-4-13(14)18-15(19)17-10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3,(H2,17,18,19)
InChIKeyRGCBXNSOVMZXEY-UHFFFAOYSA-N
XLogP4.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.89
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Chlorophenyl)-3-(2-phenylethyl)thiourea
CID 878760
1-(4-Chlorobenzyl)-3-(2-fluorophenyl)thiourea
CID 883448
N-{3-[(4-chlorophenyl)thio]-2-methylpropyl}-N'-(3-methylphenyl)thiourea
CID 3271333
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2-ethylphenyl)thiourea
CID 3577877
1-[2-[(4-Chlorophenyl)thio]ethyl]-3-(4-methylphenyl)thiourea
CID 3577878
N-{2-[(4-chlorophenyl)thio]ethyl}-N'-(2,6-dimethylphenyl)thiourea
CID 3577882
1-[2-(4-Chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8669389
1-Benzyl-3-(4-chlorophenyl)thiourea
CID 773319
1-(4-Chlorobenzyl)-3-phenylthiourea
CID 1471468
1-(3-Chlorophenyl)-3-(phenylmethyl)thiourea
CID 826714
1-(4-Chlorobenzyl)-3-(2-chlorophenyl)thiourea
CID 883292
1-[2-(4-Chlorophenyl)sulfanylethyl]-3-(2,5-dimethylphenyl)thiourea
CID 2171114

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea (CID 971126) is 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea is CSc1ccccc1NC(=S)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea?
The InChIKey is RGCBXNSOVMZXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2S2/c1-20-14-5-3-2-4-13(14)18-15(19)17-10-11-6-8-12(16)9-7-11/h2-9H,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea?
1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea has a molecular weight of 322.89 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-(2-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 971126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).