1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea

C16H14Cl2FN3O2S — CID 60609405

IUPAC1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
SMILESO=C(CCSc1ccc(F)cc1)NNC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14Cl2FN3O2S/c17-10-1-6-13(18)14(9-10)20-16(24)22-21-15(23)7-8-25-12-4-2-11(19)3-5-12/h1-6,9H,7-8H2,(H,21,23)(H2,20,22,24)
InChIKeyMOFFDLSBHGQZBY-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.47
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea

1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea (PubChem CID 60609405) has the molecular formula C16H14Cl2FN3O2S and a molecular weight of 402.28 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
PubChem CID60609405
Molecular FormulaC16H14Cl2FN3O2S
Molecular Weight402.28 g/mol
Exact Mass401.02
IUPAC Name1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
SMILESO=C(CCSc1ccc(F)cc1)NNC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14Cl2FN3O2S/c17-10-1-6-13(18)14(9-10)20-16(24)22-21-15(23)7-8-25-12-4-2-11(19)3-5-12/h1-6,9H,7-8H2,(H,21,23)(H2,20,22,24)
InChIKeyMOFFDLSBHGQZBY-UHFFFAOYSA-N
XLogP4.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.47
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

1-(2,4-difluorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 51179265
2,5-dichloro-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]benzohydrazide
CID 7910627
N-(5-acetamido-2-chlorophenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 55916977
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-methylphenyl)urea
CID 51179263
4-(4-chlorophenyl)sulfanyl-N-(2,5-difluorophenyl)butanamide
CID 134059340
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-pyridin-3-ylurea
CID 51282892
N-(3,5-dimethylphenyl)-3-(4-fluorophenyl)sulfanylpropanamide
CID 7546514
4-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)butanamide
CID 2088465
1-(carbamoylamino)-3-(2,5-dichlorophenyl)urea
CID 75369271
1-(2,5-dichlorophenyl)-3-[(2R)-2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 52591003
3-chloro-N'-[3-(4-chlorophenyl)sulfanylpropanoyl]benzohydrazide
CID 2109098

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea (CID 60609405) is 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea is O=C(CCSc1ccc(F)cc1)NNC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea?
The InChIKey is MOFFDLSBHGQZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2FN3O2S/c17-10-1-6-13(18)14(9-10)20-16(24)22-21-15(23)7-8-25-12-4-2-11(19)3-5-12/h1-6,9H,7-8H2,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea?
1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea has a molecular weight of 402.28 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea is sourced from PubChem (CID 60609405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).