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

C10H9N3O2S2 — CID 4228981

IUPAC(4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S2/c1-12(2)10(16)17-9-4-3-7(6-11)5-8(9)13(14)15/h3-5H,1-2H3
InChIKeyMMFQDNFHVSSBCK-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.41
Rot. Bonds2

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

(4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate (PubChem CID 4228981) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name(4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate
PubChem CID4228981
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Name(4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate
SMILESCN(C)C(=S)Sc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C10H9N3O2S2/c1-12(2)10(16)17-9-4-3-7(6-11)5-8(9)13(14)15/h3-5H,1-2H3
InChIKeyMMFQDNFHVSSBCK-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 (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate?
The IUPAC name of (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate (CID 4228981) is (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate.
What is the SMILES notation for (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate?
The canonical SMILES for (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate is CN(C)C(=S)Sc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate?
The InChIKey is MMFQDNFHVSSBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-12(2)10(16)17-9-4-3-7(6-11)5-8(9)13(14)15/h3-5H,1-2H3.
What are the key properties of (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate?
(4-cyano-2-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 (4-cyano-2-nitrophenyl) N,N-dimethylcarbamodithioate is sourced from PubChem (CID 4228981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).