N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide

C13H19N3OS — CID 82103638

IUPACN-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide
SMILESCC(C)(C)N(CCC(N)=S)C(=O)c1cccnc1
InChIInChI=1S/C13H19N3OS/c1-13(2,3)16(8-6-11(14)18)12(17)10-5-4-7-15-9-10/h4-5,7,9H,6,8H2,1-3H3,(H2,14,18)
InChIKeyIPQZSZTWZLMNEI-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.00
Rot. Bonds4

About N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide

N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide (PubChem CID 82103638) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide
PubChem CID82103638
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide
SMILESCC(C)(C)N(CCC(N)=S)C(=O)c1cccnc1
InChIInChI=1S/C13H19N3OS/c1-13(2,3)16(8-6-11(14)18)12(17)10-5-4-7-15-9-10/h4-5,7,9H,6,8H2,1-3H3,(H2,14,18)
InChIKeyIPQZSZTWZLMNEI-UHFFFAOYSA-N
XLogP2.00
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.00
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

N-[2,2-dimethyl-3-[methyl(pyridine-3-carbonyl)amino]propyl]-N-methylpyridine-3-carboxamide
CID 166390474
N-(2-hydroxy-2-methylpropyl)-N-methylpyridine-3-carboxamide
CID 79290970
N-amino-N-hydroxypyridine-3-carboxamide
CID 54392890
N-(3-amino-3-sulfanylidenepropyl)-N-tert-butyl-2,2-dimethylpropanamide
CID 82103611
N,N-dimethylpyridine-3-carboxamide;ethane
CID 142562125
N,N-dimethylpyridine-3-carboxamide;hydrogen peroxide
CID 174921681
N-(3,3-dimethylbutyl)-N-propylpyridine-3-carboxamide
CID 18735846
N-(cyanomethyl)-N-(2-phenylpropan-2-yl)pyridine-3-carboxamide
CID 101423484
ethyl N-butyl-N-(pyridine-3-carbonyl)carbamodithioate
CID 44550750
sodium 2-amino-2-(pyridine-3-carbonyl)butanoate
CID 68762841
N-(chloromethyl)-N-methylpyridine-3-carboxamide
CID 141227221
2-amino-2-methyl-1-pyridin-3-ylpentan-1-one
CID 116557032

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide?
The IUPAC name of N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide (CID 82103638) is N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide.
What is the SMILES notation for N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide?
The canonical SMILES for N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide is CC(C)(C)N(CCC(N)=S)C(=O)c1cccnc1.
What is the InChIKey of N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide?
The InChIKey is IPQZSZTWZLMNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-13(2,3)16(8-6-11(14)18)12(17)10-5-4-7-15-9-10/h4-5,7,9H,6,8H2,1-3H3,(H2,14,18).
What are the key properties of N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide?
N-(3-amino-3-sulfanylidenepropyl)-N-tert-butylpyridine-3-carboxamide has a molecular weight of 265.38 g/mol, XLogP of 2.00, 4 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-tert-butylpyridine-3-carboxamide is sourced from PubChem (CID 82103638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).