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

C15H14ClFN2S2 — CID 92541324

IUPAC1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H14ClFN2S2/c16-11-4-6-14(7-5-11)21-9-8-18-15(20)19-13-3-1-2-12(17)10-13/h1-7,10H,8-9H2,(H2,18,19,20)
InChIKeyXNSBUIDPSJUORP-UHFFFAOYSA-N
MW340.88 g/mol
LogP4.56
Rot. Bonds5

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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea (PubChem CID 92541324) has the molecular formula C15H14ClFN2S2 and a molecular weight of 340.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
PubChem CID92541324
Molecular FormulaC15H14ClFN2S2
Molecular Weight340.88 g/mol
Exact Mass340.03
IUPAC Name1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
SMILESFc1cccc(NC(=S)NCCSc2ccc(Cl)cc2)c1
InChIInChI=1S/C15H14ClFN2S2/c16-11-4-6-14(7-5-11)21-9-8-18-15(20)19-13-3-1-2-12(17)10-13/h1-7,10H,8-9H2,(H2,18,19,20)
InChIKeyXNSBUIDPSJUORP-UHFFFAOYSA-N
XLogP4.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 54.56
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-(3,5-difluorophenyl)thiourea
CID 17272332
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-difluorophenyl)thiourea
CID 92541328
1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 17272333
1-(4-bromo-3-chlorophenyl)-3-(2-phenylsulfanylethyl)thiourea
CID 100584397
N-[2-(4-chlorophenyl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 7292818
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dichlorophenyl)urea
CID 2172172
1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
CID 100689537
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea
CID 17266760
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3,4-dimethylphenyl)urea
CID 3653715
1-(3-chlorophenyl)-3-[3-(4-fluorophenyl)propyl]thiourea
CID 100673593
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2,4-dimethoxyphenyl)thiourea
CID 2171190
N-[(4-chlorophenyl)methyl]-N'-(3-fluorophenyl)oxamide
CID 2272581

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea (CID 92541324) is 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea is Fc1cccc(NC(=S)NCCSc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is XNSBUIDPSJUORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2S2/c16-11-4-6-14(7-5-11)21-9-8-18-15(20)19-13-3-1-2-12(17)10-13/h1-7,10H,8-9H2,(H2,18,19,20).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea?
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 340.88 g/mol, XLogP of 4.56, 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-fluorophenyl)thiourea is sourced from PubChem (CID 92541324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).