(4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate

C14H11BrClNS2 — CID 3032436

IUPAC(4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate
SMILESS=C(Nc1ccc(Br)cc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C14H11BrClNS2/c15-11-3-7-13(8-4-11)17-14(18)19-9-10-1-5-12(16)6-2-10/h1-8H,9H2,(H,17,18)
InChIKeyCGQIWHPAKMCHJY-UHFFFAOYSA-N
MW372.74 g/mol
LogP5.73
Rot. Bonds3

About (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate

(4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate (PubChem CID 3032436) has the molecular formula C14H11BrClNS2 and a molecular weight of 372.74 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate
PubChem CID3032436
Molecular FormulaC14H11BrClNS2
Molecular Weight372.74 g/mol
Exact Mass370.92
IUPAC Name(4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate
SMILESS=C(Nc1ccc(Br)cc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C14H11BrClNS2/c15-11-3-7-13(8-4-11)17-14(18)19-9-10-1-5-12(16)6-2-10/h1-8H,9H2,(H,17,18)
InChIKeyCGQIWHPAKMCHJY-UHFFFAOYSA-N
XLogP5.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.74
LogP ≤ 55.73
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 (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate (CID 3032436) is (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate is S=C(Nc1ccc(Br)cc1)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate?
The InChIKey is CGQIWHPAKMCHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClNS2/c15-11-3-7-13(8-4-11)17-14(18)19-9-10-1-5-12(16)6-2-10/h1-8H,9H2,(H,17,18).
What are the key properties of (4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate?
(4-chlorophenyl)methyl N-(4-bromophenyl)carbamodithioate has a molecular weight of 372.74 g/mol, XLogP of 5.73, 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-bromophenyl)carbamodithioate is sourced from PubChem (CID 3032436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).