(2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate

C10H9N3O2S2 — CID 9111104

IUPAC(2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H9N3O2S2/c1-12(2)10(16)17-9-4-3-8(13(14)15)5-7(9)6-11/h3-5H,1-2H3
InChIKeyHZDTVMVIBLLBFD-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.41
Rot. Bonds2

About (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate

(2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate (PubChem CID 9111104) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate
PubChem CID9111104
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Name(2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H9N3O2S2/c1-12(2)10(16)17-9-4-3-8(13(14)15)5-7(9)6-11/h3-5H,1-2H3
InChIKeyHZDTVMVIBLLBFD-UHFFFAOYSA-N
XLogP2.41
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'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 (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate (CID 9111104) is (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate?
The InChIKey is HZDTVMVIBLLBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-12(2)10(16)17-9-4-3-8(13(14)15)5-7(9)6-11/h3-5H,1-2H3.
What are the key properties of (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate?
(2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate has a molecular weight of 267.33 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-nitrophenyl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 9111104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).