1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea

C15H13ClF2N2S2 — CID 17272332

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea
SMILESFc1cc(F)cc(NC(=S)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClF2N2S2/c16-10-1-3-14(4-2-10)22-6-5-19-15(21)20-13-8-11(17)7-12(18)9-13/h1-4,7-9H,5-6H2,(H2,19,20,21)
InChIKeyMAKDMZYXSSQXOP-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.70
Rot. Bonds5

About 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea (PubChem CID 17272332) has the molecular formula C15H13ClF2N2S2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea
PubChem CID17272332
Molecular FormulaC15H13ClF2N2S2
Molecular Weight358.87 g/mol
Exact Mass358.02
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea
SMILESFc1cc(F)cc(NC(=S)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H13ClF2N2S2/c16-10-1-3-14(4-2-10)22-6-5-19-15(21)20-13-8-11(17)7-12(18)9-13/h1-4,7-9H,5-6H2,(H2,19,20,21)
InChIKeyMAKDMZYXSSQXOP-UHFFFAOYSA-N
XLogP4.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
CID 92541324
1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 17272333
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2171190
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
1-[2-(4-chlorophenyl)sulfanylethyl]-3-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 8599927
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
1-(3,5-difluorophenyl)-3-(3-methoxypropyl)thiourea
CID 17272351
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
CID 3653715
4-[2-(3,4-dichlorophenyl)sulfanylethylcarbamothioylamino]benzamide
CID 18416526
1-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea (CID 17272332) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea is Fc1cc(F)cc(NC(=S)NCCSc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea?
The InChIKey is MAKDMZYXSSQXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2S2/c16-10-1-3-14(4-2-10)22-6-5-19-15(21)20-13-8-11(17)7-12(18)9-13/h1-4,7-9H,5-6H2,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea has a molecular weight of 358.87 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea is sourced from PubChem (CID 17272332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).