2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate

C12H14N2OS2 — CID 138373803

IUPAC2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate
SMILESC=C(CSC(=S)N(C)C)C(=O)c1cccnc1
InChIInChI=1S/C12H14N2OS2/c1-9(8-17-12(16)14(2)3)11(15)10-5-4-6-13-7-10/h4-7H,1,8H2,2-3H3
InChIKeyFWVXCNPLOSADMK-UHFFFAOYSA-N
MW266.39 g/mol
LogP2.40
Rot. Bonds4

About 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate

2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate (PubChem CID 138373803) has the molecular formula C12H14N2OS2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate.

Molecular Properties

Compound Name2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate
PubChem CID138373803
Molecular FormulaC12H14N2OS2
Molecular Weight266.39 g/mol
Exact Mass266.05
IUPAC Name2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate
SMILESC=C(CSC(=S)N(C)C)C(=O)c1cccnc1
InChIInChI=1S/C12H14N2OS2/c1-9(8-17-12(16)14(2)3)11(15)10-5-4-6-13-7-10/h4-7H,1,8H2,2-3H3
InChIKeyFWVXCNPLOSADMK-UHFFFAOYSA-N
XLogP2.40
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-(pyridine-3-carbonyl)prop-2-enyl 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

Related Compounds

ethyl 3-(pyridine-3-carbonyl)but-3-enoate
CID 22457754
2-(methylamino)-1-pyridin-3-ylprop-2-en-1-one
CID 141355230
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
1,1-dimethyl-3-(2-oxo-2-pyridin-3-ylethyl)-3-prop-1-en-2-ylurea;ethane
CID 144688664
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
2-pyridin-3-ylpent-1-en-3-one
CID 155931297
ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate
CID 44550750
N,N-dimethyl-2-(1-pyridin-3-ylethenylsulfanyl)prop-2-en-1-amine
CID 143076346
N-methyl-2,2-bis(phenylsulfanyl)-N-(1-pyridin-3-ylethenyl)acetamide
CID 10453151
1-pyridin-3-ylethanethione
CID 11815891

Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The IUPAC name of 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate (CID 138373803) is 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate.
What is the SMILES notation for 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The canonical SMILES for 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate is C=C(CSC(=S)N(C)C)C(=O)c1cccnc1.
What is the InChIKey of 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate?
The InChIKey is FWVXCNPLOSADMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS2/c1-9(8-17-12(16)14(2)3)11(15)10-5-4-6-13-7-10/h4-7H,1,8H2,2-3H3.
What are the key properties of 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate?
2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate has a molecular weight of 266.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonyl)prop-2-enyl N,N-dimethylcarbamodithioate is sourced from PubChem (CID 138373803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).