1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea

C18H22N2O2S — CID 95629078

IUPAC1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1cccc(C[S@@](=O)Cc2ccccc2)c1
InChIInChI=1S/C18H22N2O2S/c1-2-11-19-18(21)20-17-10-6-9-16(12-17)14-23(22)13-15-7-4-3-5-8-15/h3-10,12H,2,11,13-14H2,1H3,(H2,19,20,21)/t23-/m0/s1
InChIKeyWJTZEWJPYGKTLR-QHCPKHFHSA-N
MW330.45 g/mol
LogP3.67
Rot. Bonds7

About 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea

1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea (PubChem CID 95629078) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
PubChem CID95629078
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1cccc(C[S@@](=O)Cc2ccccc2)c1
InChIInChI=1S/C18H22N2O2S/c1-2-11-19-18(21)20-17-10-6-9-16(12-17)14-23(22)13-15-7-4-3-5-8-15/h3-10,12H,2,11,13-14H2,1H3,(H2,19,20,21)/t23-/m0/s1
InChIKeyWJTZEWJPYGKTLR-QHCPKHFHSA-N
XLogP3.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea 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-[3-(benzylsulfinylmethyl)phenyl]-3-(2-methylpropyl)urea
CID 56791628
N-[3-[[(R)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628833
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]pentanamide
CID 95628832
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-(4-prop-2-ynoxyphenyl)ethyl]urea
CID 86962670
1-[3-(benzylsulfinylmethyl)phenyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]urea
CID 86962676
N,N-diethyl-3-(propylcarbamoylamino)benzamide
CID 47103496
1-[3-(benzylsulfinylmethyl)phenyl]-3-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]urea
CID 86974711
N-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-2H-triazole-4-carboxamide
CID 95770554
1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea
CID 95630532
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
1-[3-(3-aminopropyl)phenyl]-3-butylurea
CID 113397957
1-(3-acetylphenyl)-3-propylthiourea
CID 8626664

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea?
The IUPAC name of 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea (CID 95629078) is 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea.
What is the SMILES notation for 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea?
The canonical SMILES for 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea is CCCNC(=O)Nc1cccc(C[S@@](=O)Cc2ccccc2)c1.
What is the InChIKey of 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea?
The InChIKey is WJTZEWJPYGKTLR-QHCPKHFHSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-2-11-19-18(21)20-17-10-6-9-16(12-17)14-23(22)13-15-7-4-3-5-8-15/h3-10,12H,2,11,13-14H2,1H3,(H2,19,20,21)/t23-/m0/s1.
What are the key properties of 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea?
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea has a molecular weight of 330.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea is sourced from PubChem (CID 95629078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).