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

C14H11ClINS2 — CID 3032437

IUPAC(4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate
SMILESS=C(Nc1ccc(I)cc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C14H11ClINS2/c15-11-3-1-10(2-4-11)9-19-14(18)17-13-7-5-12(16)6-8-13/h1-8H,9H2,(H,17,18)
InChIKeyPIXZZGWCRXGBLC-UHFFFAOYSA-N
MW419.74 g/mol
LogP5.57
Rot. Bonds3

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

(4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate (PubChem CID 3032437) has the molecular formula C14H11ClINS2 and a molecular weight of 419.74 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate
PubChem CID3032437
Molecular FormulaC14H11ClINS2
Molecular Weight419.74 g/mol
Exact Mass418.91
IUPAC Name(4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate
SMILESS=C(Nc1ccc(I)cc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C14H11ClINS2/c15-11-3-1-10(2-4-11)9-19-14(18)17-13-7-5-12(16)6-8-13/h1-8H,9H2,(H,17,18)
InChIKeyPIXZZGWCRXGBLC-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.74
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-iodophenyl)carbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate (CID 3032437) is (4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate is S=C(Nc1ccc(I)cc1)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate?
The InChIKey is PIXZZGWCRXGBLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClINS2/c15-11-3-1-10(2-4-11)9-19-14(18)17-13-7-5-12(16)6-8-13/h1-8H,9H2,(H,17,18).
What are the key properties of (4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate?
(4-chlorophenyl)methyl N-(4-iodophenyl)carbamodithioate has a molecular weight of 419.74 g/mol, XLogP of 5.57, 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-iodophenyl)carbamodithioate is sourced from PubChem (CID 3032437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).