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

C16H22N4O2S — CID 99835815

IUPAC1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2cccc(C[S@](=O)C(C)(C)C)c2)n[nH]1
InChIInChI=1S/C16H22N4O2S/c1-11-8-14(20-19-11)18-15(21)17-13-7-5-6-12(9-13)10-23(22)16(2,3)4/h5-9H,10H2,1-4H3,(H3,17,18,19,20,21)/t23-/m0/s1
InChIKeyZOWYDULIGXOYHQ-QHCPKHFHSA-N
MW334.45 g/mol
LogP3.41
Rot. Bonds4

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

1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea (PubChem CID 99835815) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
PubChem CID99835815
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Name1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea
SMILESCc1cc(NC(=O)Nc2cccc(C[S@](=O)C(C)(C)C)c2)n[nH]1
InChIInChI=1S/C16H22N4O2S/c1-11-8-14(20-19-11)18-15(21)17-13-7-5-6-12(9-13)10-23(22)16(2,3)4/h5-9H,10H2,1-4H3,(H3,17,18,19,20,21)/t23-/m0/s1
InChIKeyZOWYDULIGXOYHQ-QHCPKHFHSA-N
XLogP3.41
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 55262140
1-(3-acetylphenyl)-3-(5-methyl-1H-pyrazol-3-yl)urea
CID 63818723
1-[3-(tert-butylsulfinylmethyl)phenyl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111754902
(2S)-2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]propanamide
CID 119327234
1-[3-[[(R)-tert-butylsulfinyl]methyl]phenyl]-3-[(1R)-1-cyclopropylethyl]urea
CID 95629055
N-[(2-tert-butyl-1H-imidazol-5-yl)methyl]-3-(tert-butylsulfinylmethyl)aniline
CID 167956428
2-(4-aminophenyl)-N-[3-(tert-butylsulfinylmethyl)phenyl]acetamide;hydrochloride
CID 119789984
N-[3-(tert-butylsulfinylmethyl)phenyl]-3-(carbamoylamino)benzamide
CID 119134253
N-[3-(tert-butylsulfinylmethyl)phenyl]piperidine-3-carboxamide
CID 119327256
2-amino-N-[3-(tert-butylsulfinylmethyl)phenyl]pentanamide
CID 119327254
N-[3-(tert-butylsulfinylmethyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538834
1-(5-methyl-1H-pyrazol-3-yl)-3-naphthalen-1-ylurea
CID 3699828

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea (CID 99835815) is 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea is Cc1cc(NC(=O)Nc2cccc(C[S@](=O)C(C)(C)C)c2)n[nH]1.
What is the InChIKey of 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea?
The InChIKey is ZOWYDULIGXOYHQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11-8-14(20-19-11)18-15(21)17-13-7-5-6-12(9-13)10-23(22)16(2,3)4/h5-9H,10H2,1-4H3,(H3,17,18,19,20,21)/t23-/m0/s1.
What are the key properties of 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea?
1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea has a molecular weight of 334.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(S)-tert-butylsulfinyl]methyl]phenyl]-3-(5-methyl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 99835815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).