N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide

C14H21N3OS — CID 82104252

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide
SMILESCC(C)CCN(CCC(N)=S)C(=O)c1ccncc1
InChIInChI=1S/C14H21N3OS/c1-11(2)5-9-17(10-6-13(15)19)14(18)12-3-7-16-8-4-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,15,19)
InChIKeyFKEXUUYSNQLTLX-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.25
Rot. Bonds7

About N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide (PubChem CID 82104252) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide
PubChem CID82104252
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide
SMILESCC(C)CCN(CCC(N)=S)C(=O)c1ccncc1
InChIInChI=1S/C14H21N3OS/c1-11(2)5-9-17(10-6-13(15)19)14(18)12-3-7-16-8-4-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,15,19)
InChIKeyFKEXUUYSNQLTLX-UHFFFAOYSA-N
XLogP2.25
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 3748
N,N-Diethylnicotinamide
CID 5497
Isonicotinamide
CID 15074
1-Methylnicotinamide
CID 457
Acetylisoniazid
CID 71602
Enisamium Iodide
CID 10089466
N-Ethylnicotinamide
CID 78007
Crotoniazide
CID 5369886
N'-(propan-2-ylidene)isonicotinohydrazide
CID 72487
Isonicotinohydroxamic acid
CID 72967
Isonicotyl thiosemicarbazone
CID 3000601
N,N-Diethylisonicotinamide
CID 10735

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide (CID 82104252) is N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide is CC(C)CCN(CCC(N)=S)C(=O)c1ccncc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide?
The InChIKey is FKEXUUYSNQLTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-11(2)5-9-17(10-6-13(15)19)14(18)12-3-7-16-8-4-12/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H2,15,19).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-sulfanylidenepropyl)-N-(3-methylbutyl)pyridine-4-carboxamide is sourced from PubChem (CID 82104252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).