1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea

C15H15FN4O2S — CID 51282892

IUPAC1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea
SMILESO=C(CCSc1ccc(F)cc1)NNC(=O)Nc1cccnc1
InChIInChI=1S/C15H15FN4O2S/c16-11-3-5-13(6-4-11)23-9-7-14(21)19-20-15(22)18-12-2-1-8-17-10-12/h1-6,8,10H,7,9H2,(H,19,21)(H2,18,20,22)
InChIKeyMLGNLCOTABHYQH-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.56
Rot. Bonds5

About 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea

1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea (PubChem CID 51282892) has the molecular formula C15H15FN4O2S and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea
PubChem CID51282892
Molecular FormulaC15H15FN4O2S
Molecular Weight334.38 g/mol
Exact Mass334.09
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea
SMILESO=C(CCSc1ccc(F)cc1)NNC(=O)Nc1cccnc1
InChIInChI=1S/C15H15FN4O2S/c16-11-3-5-13(6-4-11)23-9-7-14(21)19-20-15(22)18-12-2-1-8-17-10-12/h1-6,8,10H,7,9H2,(H,19,21)(H2,18,20,22)
InChIKeyMLGNLCOTABHYQH-UHFFFAOYSA-N
XLogP2.56
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea
CID 51179263
3-(4-fluorophenyl)sulfanyl-N'-phenylpropanehydrazide
CID 102604414
1-(2,4-difluorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 51179265
1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 60609405
2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111311367
N-(4-bromophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546484
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111310793
1-(4-methylsulfanylphenyl)-3-pyridin-3-ylurea
CID 15549386
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546514
1-anilino-3-pyridin-3-ylurea
CID 47127655
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea
CID 8682823
2-(2,4-difluorophenyl)-N-pyridin-3-ylacetamide
CID 110488862

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea (CID 51282892) is 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea is O=C(CCSc1ccc(F)cc1)NNC(=O)Nc1cccnc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea?
The InChIKey is MLGNLCOTABHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O2S/c16-11-3-5-13(6-4-11)23-9-7-14(21)19-20-15(22)18-12-2-1-8-17-10-12/h1-6,8,10H,7,9H2,(H,19,21)(H2,18,20,22).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea?
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea has a molecular weight of 334.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea is sourced from PubChem (CID 51282892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).