benzyl N-(4-chlorophenyl)carbamodithioate

C14H12ClNS2 — CID 3032348

IUPACbenzyl N-(4-chlorophenyl)carbamodithioate
SMILESS=C(Nc1ccc(Cl)cc1)SCc1ccccc1
InChIInChI=1S/C14H12ClNS2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKeyRQRHBYQJBAPMGV-UHFFFAOYSA-N
MW293.84 g/mol
LogP4.97
Rot. Bonds3

About benzyl N-(4-chlorophenyl)carbamodithioate

benzyl N-(4-chlorophenyl)carbamodithioate (PubChem CID 3032348) has the molecular formula C14H12ClNS2 and a molecular weight of 293.84 g/mol. Its IUPAC name is benzyl N-(4-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Namebenzyl N-(4-chlorophenyl)carbamodithioate
PubChem CID3032348
Molecular FormulaC14H12ClNS2
Molecular Weight293.84 g/mol
Exact Mass293.01
IUPAC Namebenzyl N-(4-chlorophenyl)carbamodithioate
SMILESS=C(Nc1ccc(Cl)cc1)SCc1ccccc1
InChIInChI=1S/C14H12ClNS2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17)
InChIKeyRQRHBYQJBAPMGV-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 54.97
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 benzyl N-(4-chlorophenyl)carbamodithioate?
The IUPAC name of benzyl N-(4-chlorophenyl)carbamodithioate (CID 3032348) is benzyl N-(4-chlorophenyl)carbamodithioate.
What is the SMILES notation for benzyl N-(4-chlorophenyl)carbamodithioate?
The canonical SMILES for benzyl N-(4-chlorophenyl)carbamodithioate is S=C(Nc1ccc(Cl)cc1)SCc1ccccc1.
What is the InChIKey of benzyl N-(4-chlorophenyl)carbamodithioate?
The InChIKey is RQRHBYQJBAPMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNS2/c15-12-6-8-13(9-7-12)16-14(17)18-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,16,17).
What are the key properties of benzyl N-(4-chlorophenyl)carbamodithioate?
benzyl N-(4-chlorophenyl)carbamodithioate has a molecular weight of 293.84 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-chlorophenyl)carbamodithioate is sourced from PubChem (CID 3032348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).