ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate

C13H18N2OS2 — CID 44550750

IUPACethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate
SMILESCCCCN(C(=O)c1cccnc1)C(=S)SCC
InChIInChI=1S/C13H18N2OS2/c1-3-5-9-15(13(17)18-4-2)12(16)11-7-6-8-14-10-11/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWFLKECBGCIQCBW-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.36
Rot. Bonds5

About ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate

ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate (PubChem CID 44550750) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate.

Molecular Properties

Compound Nameethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate
PubChem CID44550750
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Nameethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate
SMILESCCCCN(C(=O)c1cccnc1)C(=S)SCC
InChIInChI=1S/C13H18N2OS2/c1-3-5-9-15(13(17)18-4-2)12(16)11-7-6-8-14-10-11/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWFLKECBGCIQCBW-UHFFFAOYSA-N
XLogP3.36
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-propylpyridine-3-carboxamide
CID 71107257
3-[butyl(pyridine-3-carbonyl)amino]-2-methylpropanoic acid
CID 82325454
N-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 111160423
N-(2-hydroxyethyl)-N-propylpyridine-3-carboxamide
CID 60670678
1-pyridin-3-ylpentan-1-one
CID 12648543
N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide
CID 82103638
1-pyridin-3-ylundecan-1-one
CID 19756112
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
N-octadecylpyridine-3-carboxamide
CID 3547337
heptyl pyridine-3-carboxylate
CID 531638
N-(3,3-dimethylbutyl)-N-propylpyridine-3-carboxamide
CID 18735846

Frequently Asked Questions

What is the IUPAC name of ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate?
The IUPAC name of ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate (CID 44550750) is ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate.
What is the SMILES notation for ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate?
The canonical SMILES for ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate is CCCCN(C(=O)c1cccnc1)C(=S)SCC.
What is the InChIKey of ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate?
The InChIKey is WFLKECBGCIQCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-3-5-9-15(13(17)18-4-2)12(16)11-7-6-8-14-10-11/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate?
ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate has a molecular weight of 282.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate is sourced from PubChem (CID 44550750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).