cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate

C14H15ClF3NS2 — CID 4551884

IUPACcyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)SC2CCCCC2)c1
InChIInChI=1S/C14H15ClF3NS2/c15-11-7-6-9(14(16,17)18)8-12(11)19-13(20)21-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,19,20)
InChIKeyNOZVIGJQYPAGBI-UHFFFAOYSA-N
MW353.86 g/mol
LogP6.12
Rot. Bonds2

About cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate

cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate (PubChem CID 4551884) has the molecular formula C14H15ClF3NS2 and a molecular weight of 353.86 g/mol. Its IUPAC name is cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate.

Molecular Properties

Compound Namecyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate
PubChem CID4551884
Molecular FormulaC14H15ClF3NS2
Molecular Weight353.86 g/mol
Exact Mass353.03
IUPAC Namecyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)SC2CCCCC2)c1
InChIInChI=1S/C14H15ClF3NS2/c15-11-7-6-9(14(16,17)18)8-12(11)19-13(20)21-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,19,20)
InChIKeyNOZVIGJQYPAGBI-UHFFFAOYSA-N
XLogP6.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.86
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate?
The IUPAC name of cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate (CID 4551884) is cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate.
What is the SMILES notation for cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate?
The canonical SMILES for cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate is FC(F)(F)c1ccc(Cl)c(NC(=S)SC2CCCCC2)c1.
What is the InChIKey of cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate?
The InChIKey is NOZVIGJQYPAGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NS2/c15-11-7-6-9(14(16,17)18)8-12(11)19-13(20)21-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,19,20).
What are the key properties of cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate?
cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate has a molecular weight of 353.86 g/mol, XLogP of 6.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[2-chloro-5-(trifluoromethyl)phenyl]carbamodithioate is sourced from PubChem (CID 4551884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).