N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide

C14H16N4O3S — CID 47083666

IUPACN-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide
SMILESN#CC1(NC(=O)CSc2ccncc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H16N4O3S/c15-10-14(5-2-1-3-6-14)17-13(19)9-22-12-4-7-16-8-11(12)18(20)21/h4,7-8H,1-3,5-6,9H2,(H,17,19)
InChIKeyMGCSCWFKBCECCD-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.42
Rot. Bonds5

About N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide

N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide (PubChem CID 47083666) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide
PubChem CID47083666
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC NameN-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide
SMILESN#CC1(NC(=O)CSc2ccncc2[N+](=O)[O-])CCCCC1
InChIInChI=1S/C14H16N4O3S/c15-10-14(5-2-1-3-6-14)17-13(19)9-22-12-4-7-16-8-11(12)18(20)21/h4,7-8H,1-3,5-6,9H2,(H,17,19)
InChIKeyMGCSCWFKBCECCD-UHFFFAOYSA-N
XLogP2.42
TPSA108.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanocycloheptyl)-2-phenylsulfanylacetamide
CID 47149296
N-(1-cyanocyclohexyl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 47289941
2-[(5-amino-2-pyridinyl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 43301358
2-[(6-amino-3-pyridinyl)sulfanyl]-N-(1-cyanocyclohexyl)acetamide
CID 43302044
2-(4-chloro-3-nitroanilino)-N-(1-cyanocyclohexyl)acetamide
CID 37478786
N-(1-cyanocyclopentyl)-2-(4-cyanophenyl)sulfanylacetamide
CID 51085302
N-(1-cyanocyclopentyl)-2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 46793352
N-(1-cyanocyclohexyl)-2-(2,3,5,6-tetramethylphenyl)sulfanylacetamide
CID 7468590
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(1-cyanocyclohexyl)acetamide
CID 29484884
N-(1-cyanocyclohexyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30802016
N-(1-cyanocyclohexyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 17398131
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783889

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide (CID 47083666) is N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide is N#CC1(NC(=O)CSc2ccncc2[N+](=O)[O-])CCCCC1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide?
The InChIKey is MGCSCWFKBCECCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c15-10-14(5-2-1-3-6-14)17-13(19)9-22-12-4-7-16-8-11(12)18(20)21/h4,7-8H,1-3,5-6,9H2,(H,17,19).
What are the key properties of N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide?
N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide has a molecular weight of 320.37 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[(3-nitro-4-pyridinyl)sulfanyl]acetamide is sourced from PubChem (CID 47083666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).