1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea

C21H20N2OS — CID 1121347

IUPAC1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N2OS/c1-16-14-17(15-25-19-10-6-3-7-11-19)12-13-20(16)23-21(24)22-18-8-4-2-5-9-18/h2-14H,15H2,1H3,(H2,22,23,24)
InChIKeyKYCFLMSNQBRXKW-UHFFFAOYSA-N
MW348.47 g/mol
LogP5.93
Rot. Bonds5

About 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea

1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea (PubChem CID 1121347) has the molecular formula C21H20N2OS and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea
PubChem CID1121347
Molecular FormulaC21H20N2OS
Molecular Weight348.47 g/mol
Exact Mass348.13
IUPAC Name1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea
SMILESCc1cc(CSc2ccccc2)ccc1NC(=O)Nc1ccccc1
InChIInChI=1S/C21H20N2OS/c1-16-14-17(15-25-19-10-6-3-7-11-19)12-13-20(16)23-21(24)22-18-8-4-2-5-9-18/h2-14H,15H2,1H3,(H2,22,23,24)
InChIKeyKYCFLMSNQBRXKW-UHFFFAOYSA-N
XLogP5.93
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.47
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea 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-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea?
The IUPAC name of 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea (CID 1121347) is 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea is Cc1cc(CSc2ccccc2)ccc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea?
The InChIKey is KYCFLMSNQBRXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OS/c1-16-14-17(15-25-19-10-6-3-7-11-19)12-13-20(16)23-21(24)22-18-8-4-2-5-9-18/h2-14H,15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea?
1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea has a molecular weight of 348.47 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-(phenylsulfanylmethyl)phenyl]-3-phenylurea is sourced from PubChem (CID 1121347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).