(4-cyanophenyl) N,N-dimethylcarbamodithioate

C10H10N2S2 — CID 58495502

IUPAC(4-cyanophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ccc(C#N)cc1
InChIInChI=1S/C10H10N2S2/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
InChIKeyQNKNKVJBGMQYIM-UHFFFAOYSA-N
MW222.34 g/mol
LogP2.50
Rot. Bonds1

About (4-cyanophenyl) N,N-dimethylcarbamodithioate

(4-cyanophenyl) N,N-dimethylcarbamodithioate (PubChem CID 58495502) has the molecular formula C10H10N2S2 and a molecular weight of 222.34 g/mol. Its IUPAC name is (4-cyanophenyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(4-cyanophenyl) N,N-dimethylcarbamodithioate
PubChem CID58495502
Molecular FormulaC10H10N2S2
Molecular Weight222.34 g/mol
Exact Mass222.03
IUPAC Name(4-cyanophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ccc(C#N)cc1
InChIInChI=1S/C10H10N2S2/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
InChIKeyQNKNKVJBGMQYIM-UHFFFAOYSA-N
XLogP2.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (4-cyanophenyl) N,N-dimethylcarbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (4-cyanophenyl) N,N-dimethylcarbamodithioate (CID 58495502) is (4-cyanophenyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (4-cyanophenyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (4-cyanophenyl) N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl) N,N-dimethylcarbamodithioate?
The InChIKey is QNKNKVJBGMQYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2S2/c1-12(2)10(13)14-9-5-3-8(7-11)4-6-9/h3-6H,1-2H3.
What are the key properties of (4-cyanophenyl) N,N-dimethylcarbamodithioate?
(4-cyanophenyl) N,N-dimethylcarbamodithioate has a molecular weight of 222.34 g/mol, XLogP of 2.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 58495502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).