1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea

C16H22N4O2S — CID 97007742

IUPAC1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
SMILESCC(C)(C)[S@@](=O)CCNC(=O)Nc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C16H22N4O2S/c1-16(2,3)23(22)11-10-17-15(21)19-13-6-4-12(5-7-13)14-8-9-18-20-14/h4-9H,10-11H2,1-3H3,(H,18,20)(H2,17,19,21)/t23-/m0/s1
InChIKeyGVPHYHOIFAKLBZ-QHCPKHFHSA-N
MW334.44 g/mol
LogP2.75
Rot. Bonds5

About 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea

1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea (PubChem CID 97007742) has the molecular formula C16H22N4O2S and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
PubChem CID97007742
Molecular FormulaC16H22N4O2S
Molecular Weight334.44 g/mol
Exact Mass334.15
IUPAC Name1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
SMILESCC(C)(C)[S@@](=O)CCNC(=O)Nc1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C16H22N4O2S/c1-16(2,3)23(22)11-10-17-15(21)19-13-6-4-12(5-7-13)14-8-9-18-20-14/h4-9H,10-11H2,1-3H3,(H,18,20)(H2,17,19,21)/t23-/m0/s1
InChIKeyGVPHYHOIFAKLBZ-QHCPKHFHSA-N
XLogP2.75
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)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

1-(4-hydroxy-2,2-dimethylbutyl)-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 111474787
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 111573254
3-amino-2,2-dimethyl-N-[4-(1H-pyrazol-5-yl)phenyl]propanamide
CID 81470210
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 111112930
3-oxo-N-[4-(1H-pyrazol-5-yl)phenyl]butanamide
CID 61248448
(2S)-2-amino-4-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]pentanamide
CID 61179187
methyl 4-oxo-4-[4-(1H-pyrazol-5-yl)anilino]butanoate
CID 47174001
1-cyclobutyl-3-[4-(1H-pyrazol-5-yl)phenyl]urea
CID 115645017
2-amino-N-[2-oxo-2-[4-(1H-pyrazol-5-yl)anilino]ethyl]acetamide
CID 60850157
N-(2,2-dimethylpropyl)-4-(1H-pyrazol-5-yl)aniline
CID 61324337
(2S)-2-amino-4-methyl-N-[4-(1H-pyrazol-5-yl)phenyl]pentanamide;hydrochloride
CID 119399823
N-[4-(1H-pyrazol-5-yl)phenyl]prop-2-ynamide
CID 61284929

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The IUPAC name of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea (CID 97007742) is 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea.
What is the SMILES notation for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The canonical SMILES for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea is CC(C)(C)[S@@](=O)CCNC(=O)Nc1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
The InChIKey is GVPHYHOIFAKLBZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-16(2,3)23(22)11-10-17-15(21)19-13-6-4-12(5-7-13)14-8-9-18-20-14/h4-9H,10-11H2,1-3H3,(H,18,20)(H2,17,19,21)/t23-/m0/s1.
What are the key properties of 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea?
1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea has a molecular weight of 334.44 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(S)-tert-butylsulfinyl]ethyl]-3-[4-(1H-pyrazol-5-yl)phenyl]urea is sourced from PubChem (CID 97007742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).