1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

C16H14ClF3N2S — CID 1287839

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClF3N2S/c17-13-6-4-11(5-7-13)8-9-21-15(23)22-14-3-1-2-12(10-14)16(18,19)20/h1-7,10H,8-9H2,(H2,21,22,23)
InChIKeyWNXNBYZXZZJBOI-UHFFFAOYSA-N
MW358.82 g/mol
LogP4.89
Rot. Bonds4

About 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea

1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 1287839) has the molecular formula C16H14ClF3N2S and a molecular weight of 358.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID1287839
Molecular FormulaC16H14ClF3N2S
Molecular Weight358.82 g/mol
Exact Mass358.05
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClF3N2S/c17-13-6-4-11(5-7-13)8-9-21-15(23)22-14-3-1-2-12(10-14)16(18,19)20/h1-7,10H,8-9H2,(H2,21,22,23)
InChIKeyWNXNBYZXZZJBOI-UHFFFAOYSA-N
XLogP4.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.82
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 1287839) is 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1cccc(NC(=S)NCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is WNXNBYZXZZJBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2S/c17-13-6-4-11(5-7-13)8-9-21-15(23)22-14-3-1-2-12(10-14)16(18,19)20/h1-7,10H,8-9H2,(H2,21,22,23).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 358.82 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 1287839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).