1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea

C16H17ClN2OS2 — CID 2013382

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS2/c1-20-15-5-3-2-4-14(15)19-16(21)18-10-11-22-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,21)
InChIKeyMTCQSHONQUVLPE-UHFFFAOYSA-N
MW352.91 g/mol
LogP4.43
Rot. Bonds6

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea (PubChem CID 2013382) has the molecular formula C16H17ClN2OS2 and a molecular weight of 352.91 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea
PubChem CID2013382
Molecular FormulaC16H17ClN2OS2
Molecular Weight352.91 g/mol
Exact Mass352.05
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS2/c1-20-15-5-3-2-4-14(15)19-16(21)18-10-11-22-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,21)
InChIKeyMTCQSHONQUVLPE-UHFFFAOYSA-N
XLogP4.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.91
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea (CID 2013382) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is MTCQSHONQUVLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS2/c1-20-15-5-3-2-4-14(15)19-16(21)18-10-11-22-13-8-6-12(17)7-9-13/h2-9H,10-11H2,1H3,(H2,18,19,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 352.91 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 2013382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).