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

C10H13ClN2S2 — CID 3033265

IUPAC(4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate
SMILESCN(C)NC(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2S2/c1-13(2)12-10(14)15-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyVVCVUHCENDKOBX-UHFFFAOYSA-N
MW260.82 g/mol
LogP2.92
Rot. Bonds3

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

(4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate (PubChem CID 3033265) has the molecular formula C10H13ClN2S2 and a molecular weight of 260.82 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate
PubChem CID3033265
Molecular FormulaC10H13ClN2S2
Molecular Weight260.82 g/mol
Exact Mass260.02
IUPAC Name(4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate
SMILESCN(C)NC(=S)SCc1ccc(Cl)cc1
InChIInChI=1S/C10H13ClN2S2/c1-13(2)12-10(14)15-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,14)
InChIKeyVVCVUHCENDKOBX-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.82
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', '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-(dimethylamino)carbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate (CID 3033265) is (4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate is CN(C)NC(=S)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate?
The InChIKey is VVCVUHCENDKOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S2/c1-13(2)12-10(14)15-7-8-3-5-9(11)6-4-8/h3-6H,7H2,1-2H3,(H,12,14).
What are the key properties of (4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate?
(4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate has a molecular weight of 260.82 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-(dimethylamino)carbamodithioate is sourced from PubChem (CID 3033265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).