1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea

C17H24N4OS — CID 119064443

IUPAC1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea
SMILESCc1ccc(SCCCN(C)C(=O)NCCn2cccn2)cc1
InChIInChI=1S/C17H24N4OS/c1-15-5-7-16(8-6-15)23-14-4-11-20(2)17(22)18-10-13-21-12-3-9-19-21/h3,5-9,12H,4,10-11,13-14H2,1-2H3,(H,18,22)
InChIKeyLIIFPOQKAIHTGQ-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.02
Rot. Bonds8

About 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea

1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea (PubChem CID 119064443) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea
PubChem CID119064443
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea
SMILESCc1ccc(SCCCN(C)C(=O)NCCn2cccn2)cc1
InChIInChI=1S/C17H24N4OS/c1-15-5-7-16(8-6-15)23-14-4-11-20(2)17(22)18-10-13-21-12-3-9-19-21/h3,5-9,12H,4,10-11,13-14H2,1-2H3,(H,18,22)
InChIKeyLIIFPOQKAIHTGQ-UHFFFAOYSA-N
XLogP3.02
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[2-(4-methylphenyl)sulfanylethyl]-2-pyrazol-1-ylethanamine
CID 118794345
1,1-diethyl-3-(2-pyrazol-1-ylethyl)urea
CID 115629319
(2S,4S)-1-methyl-4-[[methyl-[3-(4-methylphenyl)sulfanylpropyl]carbamoyl]amino]pyrrolidine-2-carboxylic acid
CID 131919340
N-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30460364
1-(4-methylphenyl)sulfonyl-3-(2-pyrazol-1-ylethyl)urea
CID 110747701
1-methyl-1-(2-pyrazol-1-ylethyl)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]urea
CID 56787636
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111842810
2-methyl-2-[methyl(2-pyrazol-1-ylethylcarbamoyl)amino]propanoic acid
CID 62821667
N-(1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 30460361
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanyl-N-(2-pyrazol-1-ylethyl)propanamide
CID 30462605
3,5-dimethyl-N-(2-pyrazol-1-ylethyl)benzamide
CID 39854489
2,2-diphenyl-N-(2-pyrazol-1-ylethyl)acetamide
CID 110716549

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea?
The IUPAC name of 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea (CID 119064443) is 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea.
What is the SMILES notation for 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea?
The canonical SMILES for 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea is Cc1ccc(SCCCN(C)C(=O)NCCn2cccn2)cc1.
What is the InChIKey of 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea?
The InChIKey is LIIFPOQKAIHTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-15-5-7-16(8-6-15)23-14-4-11-20(2)17(22)18-10-13-21-12-3-9-19-21/h3,5-9,12H,4,10-11,13-14H2,1-2H3,(H,18,22).
What are the key properties of 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea?
1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea has a molecular weight of 332.47 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-(4-methylphenyl)sulfanylpropyl]-3-(2-pyrazol-1-ylethyl)urea is sourced from PubChem (CID 119064443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).