N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide

C11H14ClN3OS — CID 66463013

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1ccncc1Cl
InChIInChI=1S/C11H14ClN3OS/c1-7(5-10(13)17)15(2)11(16)8-3-4-14-6-9(8)12/h3-4,6-7H,5H2,1-2H3,(H2,13,17)
InChIKeyVBPWDVNQSVGTEN-UHFFFAOYSA-N
MW271.77 g/mol
LogP1.87
Rot. Bonds4

About N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide (PubChem CID 66463013) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide
PubChem CID66463013
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide
SMILESCC(CC(N)=S)N(C)C(=O)c1ccncc1Cl
InChIInChI=1S/C11H14ClN3OS/c1-7(5-10(13)17)15(2)11(16)8-3-4-14-6-9(8)12/h3-4,6-7H,5H2,1-2H3,(H2,13,17)
InChIKeyVBPWDVNQSVGTEN-UHFFFAOYSA-N
XLogP1.87
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 51.87
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

3-chloro-N-(1-chloropropan-2-yl)-N-methylpyridine-4-carboxamide
CID 104555833
3-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 115667187
N-(3-amino-3-sulfanylidenepropyl)-3-chloro-N-ethylpyridine-4-carboxamide
CID 66464783
3-chloro-N-methyl-N-(1-thiophen-2-ylpropan-2-yl)pyridine-4-carboxamide
CID 79493993
3-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)pyridine-4-carboxamide
CID 112551650
3-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylpyridine-4-carboxamide
CID 66483342
N-(4-amino-4-sulfanylidenebutan-2-yl)-N,2-dimethylbenzamide
CID 55174721
3-chloro-N-[2-(diethylamino)-2-oxoethyl]-N-methylpyridine-4-carboxamide
CID 66484898
N-(2-amino-2-hydroxyiminoethyl)-3-chloro-N-propan-2-ylpyridine-4-carboxamide
CID 77135187
3-chloro-N,N-dipropylpyridine-4-carboxamide
CID 66463803
N-(3-amino-3-sulfanylidenepropyl)-3-chloropyridine-4-carboxamide
CID 66462619
N-(4-amino-4-sulfanylidenebutan-2-yl)-2,4-dibromo-N-methylbenzamide
CID 114018352

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide (CID 66463013) is N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide is CC(CC(N)=S)N(C)C(=O)c1ccncc1Cl.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide?
The InChIKey is VBPWDVNQSVGTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3OS/c1-7(5-10(13)17)15(2)11(16)8-3-4-14-6-9(8)12/h3-4,6-7H,5H2,1-2H3,(H2,13,17).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide has a molecular weight of 271.77 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-3-chloro-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 66463013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).