1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea

C16H21N5O2S — CID 154789903

IUPAC1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea
SMILESCS(C)(=O)=Nc1ccc(NC(=O)Nc2cnn(CC3CC3)c2)cc1
InChIInChI=1S/C16H21N5O2S/c1-24(2,23)20-14-7-5-13(6-8-14)18-16(22)19-15-9-17-21(11-15)10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3,(H2,18,19,22)
InChIKeyXGMFAVSGGLUAOW-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.30
Rot. Bonds5

About 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea

1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea (PubChem CID 154789903) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea
PubChem CID154789903
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea
SMILESCS(C)(=O)=Nc1ccc(NC(=O)Nc2cnn(CC3CC3)c2)cc1
InChIInChI=1S/C16H21N5O2S/c1-24(2,23)20-14-7-5-13(6-8-14)18-16(22)19-15-9-17-21(11-15)10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3,(H2,18,19,22)
InChIKeyXGMFAVSGGLUAOW-UHFFFAOYSA-N
XLogP3.30
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(cyclopropylmethyl)pyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 95749180
4-bromo-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide
CID 95749420
4-acetamido-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622047
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-prop-2-enylurea
CID 90622375
1-(3,5-dimethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]urea
CID 90622367
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-phenylpropanamide
CID 95749422
1-[1-(oxan-4-ylmethyl)pyrazol-4-yl]-3-pentan-3-ylurea
CID 90622354
1-(2-ethoxyphenyl)-3-[1-(oxan-4-ylmethyl)pyrazol-4-yl]urea
CID 90622357
4-[[1-(cyclopropylmethyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 146136886
(3S)-1-acetyl-N-[1-(cyclopropylmethyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 95749363
N-[1-(cyclopropylmethyl)pyrazol-4-yl]naphthalene-2-carboxamide
CID 95749448
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-(furan-2-yl)propanamide
CID 95749314

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea?
The IUPAC name of 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea (CID 154789903) is 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea?
The canonical SMILES for 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea is CS(C)(=O)=Nc1ccc(NC(=O)Nc2cnn(CC3CC3)c2)cc1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea?
The InChIKey is XGMFAVSGGLUAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-24(2,23)20-14-7-5-13(6-8-14)18-16(22)19-15-9-17-21(11-15)10-12-3-4-12/h5-9,11-12H,3-4,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea?
1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea has a molecular weight of 347.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]urea is sourced from PubChem (CID 154789903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).