1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea

C19H26N2O3S2 — CID 86826124

IUPAC1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea
SMILESCC(C)CC(NC(=O)NCc1ccc(CS(C)(=O)=O)cc1)c1cccs1
InChIInChI=1S/C19H26N2O3S2/c1-14(2)11-17(18-5-4-10-25-18)21-19(22)20-12-15-6-8-16(9-7-15)13-26(3,23)24/h4-10,14,17H,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyPTEKOVNYKSIKKH-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.88
Rot. Bonds8

About 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea

1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea (PubChem CID 86826124) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea.

Molecular Properties

Compound Name1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea
PubChem CID86826124
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea
SMILESCC(C)CC(NC(=O)NCc1ccc(CS(C)(=O)=O)cc1)c1cccs1
InChIInChI=1S/C19H26N2O3S2/c1-14(2)11-17(18-5-4-10-25-18)21-19(22)20-12-15-6-8-16(9-7-15)13-26(3,23)24/h4-10,14,17H,11-13H2,1-3H3,(H2,20,21,22)
InChIKeyPTEKOVNYKSIKKH-UHFFFAOYSA-N
XLogP3.88
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)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-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
1-(1-hydroxypropan-2-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
CID 110901056
1-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
CID 111438387
1-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
CID 55931237
2-(benzylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285112
3-(carbamoylamino)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-thiophen-2-ylpropanamide
CID 46524392
1-[(4-hydroxy-3-methylphenyl)methyl]-3-(3-hydroxy-1-thiophen-2-ylpropyl)urea
CID 166272250
2-(pyridin-4-ylmethylcarbamoylamino)-2-thiophen-2-ylacetic acid
CID 115285189
N-methyl-2-[(3-methyl-1-thiophen-2-ylbutyl)amino]acetamide
CID 115706824
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-[(1R)-1-thiophen-2-ylethyl]urea
CID 97227304
1-(1-hydroxy-4-methylpentan-2-yl)-3-(1-thiophen-2-ylpropyl)urea
CID 75383509
2-[2-[[(1R)-3-methyl-1-thiophen-2-ylbutyl]amino]-2-oxoethyl]sulfanylacetamide
CID 95596104

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea?
The IUPAC name of 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea (CID 86826124) is 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea.
What is the SMILES notation for 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea?
The canonical SMILES for 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea is CC(C)CC(NC(=O)NCc1ccc(CS(C)(=O)=O)cc1)c1cccs1.
What is the InChIKey of 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea?
The InChIKey is PTEKOVNYKSIKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-14(2)11-17(18-5-4-10-25-18)21-19(22)20-12-15-6-8-16(9-7-15)13-26(3,23)24/h4-10,14,17H,11-13H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea?
1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea has a molecular weight of 394.56 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-(3-methyl-1-thiophen-2-ylbutyl)urea is sourced from PubChem (CID 86826124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).