(4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate

C15H11ClF3NS2 — CID 3879977

IUPAC(4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
SMILESFC(F)(F)c1ccc(NC(=S)SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClF3NS2/c16-12-5-1-10(2-6-12)9-22-14(21)20-13-7-3-11(4-8-13)15(17,18)19/h1-8H,9H2,(H,20,21)
InChIKeyZNTHYMJOSLLYEP-UHFFFAOYSA-N
MW361.84 g/mol
LogP5.99
Rot. Bonds3

About (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate

(4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate (PubChem CID 3879977) has the molecular formula C15H11ClF3NS2 and a molecular weight of 361.84 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
PubChem CID3879977
Molecular FormulaC15H11ClF3NS2
Molecular Weight361.84 g/mol
Exact Mass361.00
IUPAC Name(4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate
SMILESFC(F)(F)c1ccc(NC(=S)SCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H11ClF3NS2/c16-12-5-1-10(2-6-12)9-22-14(21)20-13-7-3-11(4-8-13)15(17,18)19/h1-8H,9H2,(H,20,21)
InChIKeyZNTHYMJOSLLYEP-UHFFFAOYSA-N
XLogP5.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.84
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate (CID 3879977) is (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate is FC(F)(F)c1ccc(NC(=S)SCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate?
The InChIKey is ZNTHYMJOSLLYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NS2/c16-12-5-1-10(2-6-12)9-22-14(21)20-13-7-3-11(4-8-13)15(17,18)19/h1-8H,9H2,(H,20,21).
What are the key properties of (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate?
(4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate has a molecular weight of 361.84 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-(trifluoromethyl)phenyl]carbamodithioate is sourced from PubChem (CID 3879977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).