1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea

C16H13ClN2OS — CID 46236949

IUPAC1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2sc3ccccc3c2Cl)c1
InChIInChI=1S/C16H13ClN2OS/c1-10-5-4-6-11(9-10)18-16(20)19-15-14(17)12-7-2-3-8-13(12)21-15/h2-9H,1H3,(H2,18,19,20)
InChIKeyGHRJTWUHCCMMJA-UHFFFAOYSA-N
MW316.81 g/mol
LogP5.51
Rot. Bonds2

About 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea

1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea (PubChem CID 46236949) has the molecular formula C16H13ClN2OS and a molecular weight of 316.81 g/mol. Its IUPAC name is 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea
PubChem CID46236949
Molecular FormulaC16H13ClN2OS
Molecular Weight316.81 g/mol
Exact Mass316.04
IUPAC Name1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2sc3ccccc3c2Cl)c1
InChIInChI=1S/C16H13ClN2OS/c1-10-5-4-6-11(9-10)18-16(20)19-15-14(17)12-7-2-3-8-13(12)21-15/h2-9H,1H3,(H2,18,19,20)
InChIKeyGHRJTWUHCCMMJA-UHFFFAOYSA-N
XLogP5.51
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.81
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea 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-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea?
The IUPAC name of 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea (CID 46236949) is 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2sc3ccccc3c2Cl)c1.
What is the InChIKey of 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea?
The InChIKey is GHRJTWUHCCMMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS/c1-10-5-4-6-11(9-10)18-16(20)19-15-14(17)12-7-2-3-8-13(12)21-15/h2-9H,1H3,(H2,18,19,20).
What are the key properties of 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea?
1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea has a molecular weight of 316.81 g/mol, XLogP of 5.51, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-1-benzothiophen-2-yl)-3-(3-methylphenyl)urea is sourced from PubChem (CID 46236949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).