1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea

C17H18FN3O2S — CID 51179263

IUPAC1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FN3O2S/c1-12-2-6-14(7-3-12)19-17(23)21-20-16(22)10-11-24-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyVUWXNQJRDICLEB-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.47
Rot. Bonds5

About 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea

1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea (PubChem CID 51179263) has the molecular formula C17H18FN3O2S and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea
PubChem CID51179263
Molecular FormulaC17H18FN3O2S
Molecular Weight347.42 g/mol
Exact Mass347.11
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NNC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C17H18FN3O2S/c1-12-2-6-14(7-3-12)19-17(23)21-20-16(22)10-11-24-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23)
InChIKeyVUWXNQJRDICLEB-UHFFFAOYSA-N
XLogP3.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-fluorophenyl)-4-(4-methylphenyl)sulfanylbutanamide
CID 41086197
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546514
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea
CID 51282892
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
1-(2,4-difluorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 51179265
N-(4-acetamidophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 23889516
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 26796353
N'-[2-(4-fluorophenyl)sulfanylacetyl]-2-(4-methylphenyl)sulfanylacetohydrazide
CID 7970067
1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 60609405

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea (CID 51179263) is 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NNC(=O)CCSc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea?
The InChIKey is VUWXNQJRDICLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S/c1-12-2-6-14(7-3-12)19-17(23)21-20-16(22)10-11-24-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,20,22)(H2,19,21,23).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea?
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea has a molecular weight of 347.42 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea is sourced from PubChem (CID 51179263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).