1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea

C20H22N2OS — CID 112826081

IUPAC1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea
SMILESCCCc1ccccc1NC(=O)N(C)Cc1csc2ccccc12
InChIInChI=1S/C20H22N2OS/c1-3-8-15-9-4-6-11-18(15)21-20(23)22(2)13-16-14-24-19-12-7-5-10-17(16)19/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,21,23)
InChIKeyRRUXLJNYJWTUHI-UHFFFAOYSA-N
MW338.48 g/mol
LogP5.52
Rot. Bonds5

About 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea

1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea (PubChem CID 112826081) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea.

Molecular Properties

Compound Name1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea
PubChem CID112826081
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea
SMILESCCCc1ccccc1NC(=O)N(C)Cc1csc2ccccc12
InChIInChI=1S/C20H22N2OS/c1-3-8-15-9-4-6-11-18(15)21-20(23)22(2)13-16-14-24-19-12-7-5-10-17(16)19/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,21,23)
InChIKeyRRUXLJNYJWTUHI-UHFFFAOYSA-N
XLogP5.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(1-benzothiophen-3-ylmethyl)-1,3-dimethylurea
CID 115169299
3-[2-(1-benzothiophen-3-yl)ethyl]-1-[(2-chlorophenyl)methyl]-1-methylurea
CID 112838134
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(1H-pyrazol-4-yl)urea
CID 47071984
N-(1-benzothiophen-3-ylmethyl)-N-methyl-2-oxoacetamide
CID 115166467
1,1-diethyl-3-(2-propylphenyl)urea
CID 113233204
N-(1-benzothiophen-3-ylmethyl)-1-cyano-N-methylformamide
CID 115172418
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 112826095
methyl 5-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]-3-methyl-1,2-thiazole-4-carboxylate
CID 48817604
1-N,4-N-bis(1-benzothiophen-3-ylmethyl)-1-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 112827429
N-(1-benzothiophen-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 75414970
4-[[1-benzothiophen-3-ylmethyl(methyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122025091
3-[1-benzothiophen-3-ylmethyl(methyl)amino]propanoic acid;hydrochloride
CID 172907533

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea?
The IUPAC name of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea (CID 112826081) is 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea.
What is the SMILES notation for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea?
The canonical SMILES for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea is CCCc1ccccc1NC(=O)N(C)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea?
The InChIKey is RRUXLJNYJWTUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-3-8-15-9-4-6-11-18(15)21-20(23)22(2)13-16-14-24-19-12-7-5-10-17(16)19/h4-7,9-12,14H,3,8,13H2,1-2H3,(H,21,23).
What are the key properties of 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea?
1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea has a molecular weight of 338.48 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-ylmethyl)-1-methyl-3-(2-propylphenyl)urea is sourced from PubChem (CID 112826081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).