N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide

C10H12BrN3OS — CID 62960438

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide
SMILESCC(CC(N)=S)NC(=O)c1ccc(Br)cn1
InChIInChI=1S/C10H12BrN3OS/c1-6(4-9(12)16)14-10(15)8-3-2-7(11)5-13-8/h2-3,5-6H,4H2,1H3,(H2,12,16)(H,14,15)
InChIKeyYLJIJBGVZNOFIJ-UHFFFAOYSA-N
MW302.20 g/mol
LogP1.64
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide (PubChem CID 62960438) has the molecular formula C10H12BrN3OS and a molecular weight of 302.20 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide
PubChem CID62960438
Molecular FormulaC10H12BrN3OS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide
SMILESCC(CC(N)=S)NC(=O)c1ccc(Br)cn1
InChIInChI=1S/C10H12BrN3OS/c1-6(4-9(12)16)14-10(15)8-3-2-7(11)5-13-8/h2-3,5-6H,4H2,1H3,(H2,12,16)(H,14,15)
InChIKeyYLJIJBGVZNOFIJ-UHFFFAOYSA-N
XLogP1.64
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[1-(4-bromophenyl)propan-2-yl]pyridine-2-carboxamide
CID 62953884
5-bromo-N-propan-2-ylpyridine-2-carboxamide
CID 26370111
5-bromo-N-heptan-2-ylpyridine-2-carboxamide
CID 55153825
5-bromo-N-(3-ethylpentan-2-yl)pyridine-2-carboxamide
CID 63837989
N-(4-amino-4-sulfanylidenebutan-2-yl)-3,5-dibromobenzamide
CID 114022621
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-5-bromopyridine-2-carboxamide
CID 77038852
5-bromo-N-(1-cyanoethyl)pyridine-2-carboxamide
CID 62959350
(2S)-2-[(5-bromopyridine-2-carbonyl)amino]-3-methylbutanoic acid
CID 55154383
methyl 2-[(5-bromopyridine-2-carbonyl)amino]-3-hydroxypropanoate
CID 62959389
N-(4-amino-4-sulfanylidenebutan-2-yl)-1-methylimidazole-4-carboxamide
CID 107972197
5-bromo-N-(1-chlorobutan-2-yl)pyridine-2-carboxamide
CID 114294391
(2S)-5-amino-2-[(5-bromopyridine-2-carbonyl)amino]-5-oxopentanoic acid
CID 62959310

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide (CID 62960438) is N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide is CC(CC(N)=S)NC(=O)c1ccc(Br)cn1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide?
The InChIKey is YLJIJBGVZNOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3OS/c1-6(4-9(12)16)14-10(15)8-3-2-7(11)5-13-8/h2-3,5-6H,4H2,1H3,(H2,12,16)(H,14,15).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide has a molecular weight of 302.20 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-5-bromopyridine-2-carboxamide is sourced from PubChem (CID 62960438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).