(4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate

C15H13BrClNS2 — CID 3312597

IUPAC(4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)SCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C15H13BrClNS2/c1-10-2-7-13(8-14(10)16)18-15(19)20-9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyFMAAYFUIOJKRPC-UHFFFAOYSA-N
MW386.77 g/mol
LogP6.04
Rot. Bonds3

About (4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate

(4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate (PubChem CID 3312597) has the molecular formula C15H13BrClNS2 and a molecular weight of 386.77 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate
PubChem CID3312597
Molecular FormulaC15H13BrClNS2
Molecular Weight386.77 g/mol
Exact Mass384.94
IUPAC Name(4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate
SMILESCc1ccc(NC(=S)SCc2ccc(Cl)cc2)cc1Br
InChIInChI=1S/C15H13BrClNS2/c1-10-2-7-13(8-14(10)16)18-15(19)20-9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,18,19)
InChIKeyFMAAYFUIOJKRPC-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.77
LogP ≤ 56.04
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-(3-bromo-4-methylphenyl)carbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate (CID 3312597) is (4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate is Cc1ccc(NC(=S)SCc2ccc(Cl)cc2)cc1Br.
What is the InChIKey of (4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate?
The InChIKey is FMAAYFUIOJKRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClNS2/c1-10-2-7-13(8-14(10)16)18-15(19)20-9-11-3-5-12(17)6-4-11/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of (4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate?
(4-chlorophenyl)methyl N-(3-bromo-4-methylphenyl)carbamodithioate has a molecular weight of 386.77 g/mol, XLogP of 6.04, 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-(3-bromo-4-methylphenyl)carbamodithioate is sourced from PubChem (CID 3312597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).