1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea

C17H16N4OS — CID 112840099

IUPAC1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccccc2-n2cccn2)c1
InChIInChI=1S/C17H16N4OS/c1-23-14-7-4-6-13(12-14)19-17(22)20-15-8-2-3-9-16(15)21-11-5-10-18-21/h2-12H,1H3,(H2,19,20,22)
InChIKeyNHYIHQRNVVCJOA-UHFFFAOYSA-N
MW324.41 g/mol
LogP4.24
Rot. Bonds4

About 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea

1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea (PubChem CID 112840099) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea
PubChem CID112840099
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea
SMILESCSc1cccc(NC(=O)Nc2ccccc2-n2cccn2)c1
InChIInChI=1S/C17H16N4OS/c1-23-14-7-4-6-13(12-14)19-17(22)20-15-8-2-3-9-16(15)21-11-5-10-18-21/h2-12H,1H3,(H2,19,20,22)
InChIKeyNHYIHQRNVVCJOA-UHFFFAOYSA-N
XLogP4.24
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 56610085
1-(3-methylsulfanylphenyl)-3-pyridin-2-ylurea
CID 46891619
1,1-dimethyl-3-(2-pyrazol-1-ylphenyl)urea
CID 110470431
1-(2,5-dimethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839629
1-(2,6-diethylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839944
3-methyl-N-(2-pyrazol-1-ylphenyl)but-2-enamide
CID 47234607
1-pentan-2-yl-3-(2-pyrazol-1-ylphenyl)urea
CID 47040904
1-(3,5-dichlorophenyl)-3-(3-methylsulfanylphenyl)urea
CID 127577317
N-(3-methylsulfanylphenyl)-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)acetamide
CID 90517378
1-(4-bromo-2-methylphenyl)-3-(3-methylsulfanylphenyl)urea
CID 112839711
2-[(3-methylsulfanylphenyl)carbamoylamino]acetic acid
CID 43445764
1-(1,3-dimethyl-2-oxo-6-pyrrolidin-1-ylbenzimidazol-5-yl)-3-(3-methylsulfanylphenyl)urea
CID 50792008

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea?
The IUPAC name of 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea (CID 112840099) is 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea.
What is the SMILES notation for 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea?
The canonical SMILES for 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea is CSc1cccc(NC(=O)Nc2ccccc2-n2cccn2)c1.
What is the InChIKey of 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea?
The InChIKey is NHYIHQRNVVCJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-23-14-7-4-6-13(12-14)19-17(22)20-15-8-2-3-9-16(15)21-11-5-10-18-21/h2-12H,1H3,(H2,19,20,22).
What are the key properties of 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea?
1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea has a molecular weight of 324.41 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylsulfanylphenyl)-3-(2-pyrazol-1-ylphenyl)urea is sourced from PubChem (CID 112840099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).