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

C15H13ClF2N2S2 — CID 92541328

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H13ClF2N2S2/c16-10-1-4-12(5-2-10)22-8-7-19-15(21)20-14-6-3-11(17)9-13(14)18/h1-6,9H,7-8H2,(H2,19,20,21)
InChIKeyOLCYAJCXBYFLDM-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.70
Rot. Bonds5

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea (PubChem CID 92541328) has the molecular formula C15H13ClF2N2S2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
PubChem CID92541328
Molecular FormulaC15H13ClF2N2S2
Molecular Weight358.87 g/mol
Exact Mass358.02
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
SMILESFc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H13ClF2N2S2/c16-10-1-4-12(5-2-10)22-8-7-19-15(21)20-14-6-3-11(17)9-13(14)18/h1-6,9H,7-8H2,(H2,19,20,21)
InChIKeyOLCYAJCXBYFLDM-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)methylsulfanyl]ethyl]-3-(2,4-difluorophenyl)thiourea
CID 100588677
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,5-difluorophenyl)thiourea
CID 17272332
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
CID 92541324
4-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)butanamide
CID 2088465
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2171190
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-[(3,4-dichlorophenyl)methyl]-3-(2,4-difluorophenyl)thiourea
CID 19649393
N-[2-(4-chlorophenyl)ethyl]-N'-(2,4-difluorophenyl)oxamide
CID 7541504
1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 17272333
1-(2,4-difluorophenyl)-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]urea
CID 51179265
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea (CID 92541328) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea is Fc1ccc(NC(=S)NCCSc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea?
The InChIKey is OLCYAJCXBYFLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2S2/c16-10-1-4-12(5-2-10)22-8-7-19-15(21)20-14-6-3-11(17)9-13(14)18/h1-6,9H,7-8H2,(H2,19,20,21).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-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-(2,4-difluorophenyl)thiourea is sourced from PubChem (CID 92541328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).