1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea

C18H22N2O2S — CID 95975369

IUPAC1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cccc(C[S@](=O)c2ccccc2)c1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)20-17(21)19-15-9-7-8-14(12-15)13-23(22)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H2,19,20,21)/t23-/m0/s1
InChIKeyUXMILPVCVIEIDM-QHCPKHFHSA-N
MW330.45 g/mol
LogP3.91
Rot. Bonds4

About 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea

1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea (PubChem CID 95975369) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
PubChem CID95975369
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea
SMILESCC(C)(C)NC(=O)Nc1cccc(C[S@](=O)c2ccccc2)c1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)20-17(21)19-15-9-7-8-14(12-15)13-23(22)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H2,19,20,21)/t23-/m0/s1
InChIKeyUXMILPVCVIEIDM-QHCPKHFHSA-N
XLogP3.91
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]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

N-[3-(benzenesulfinylmethyl)phenyl]acetamide
CID 166180703
5-[3-(benzenesulfinylmethyl)anilino]-3,3-dimethyl-5-oxopentanoic acid
CID 119133863
2-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpentanamide
CID 119789921
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
3-amino-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylbutanamide
CID 120501046
3-[[3-[[(R)-phenylsulfinyl]methyl]anilino]methyl]phenol
CID 97236714
(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide
CID 120633764
N-[3-(benzenesulfinylmethyl)phenyl]-2-(4-chlorophenoxy)propanamide
CID 86956484
(2S,4S)-N-[3-(benzenesulfinylmethyl)phenyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120633763
1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754902
1-[3-(methylsulfanylmethyl)phenyl]-3-[2-[(R)-phenylsulfinyl]ethyl]urea
CID 95630532
1-[3-[[(S)-benzylsulfinyl]methyl]phenyl]-3-propylurea
CID 95629078

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea (CID 95975369) is 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea is CC(C)(C)NC(=O)Nc1cccc(C[S@](=O)c2ccccc2)c1.
What is the InChIKey of 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea?
The InChIKey is UXMILPVCVIEIDM-QHCPKHFHSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2,3)20-17(21)19-15-9-7-8-14(12-15)13-23(22)16-10-5-4-6-11-16/h4-12H,13H2,1-3H3,(H2,19,20,21)/t23-/m0/s1.
What are the key properties of 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea?
1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea has a molecular weight of 330.45 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[3-[[(S)-phenylsulfinyl]methyl]phenyl]urea is sourced from PubChem (CID 95975369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).