N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide

C11H16N2OS — CID 4847695

IUPACN-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCC(CC)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H16N2OS/c1-3-8(4-2)13-10(14)9-6-5-7-12-11(9)15/h5-8H,3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyHHZUENZGPCNEQY-UHFFFAOYSA-N
MW224.33 g/mol
LogP2.66
Rot. Bonds4

About N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide

N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 4847695) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID4847695
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC NameN-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCCC(CC)NC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C11H16N2OS/c1-3-8(4-2)13-10(14)9-6-5-7-12-11(9)15/h5-8H,3-4H2,1-2H3,(H,12,15)(H,13,14)
InChIKeyHHZUENZGPCNEQY-UHFFFAOYSA-N
XLogP2.66
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 4407879
CID 4407879
CID 3002822
CID 3002822
CID 4117618
CID 4117618
CID 4117619
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CID 6096780
CID 6096780
CID 30481294
CID 30481294
CID 177962614
CID 177962614
CID 21789696
CID 21789696
CID 4847741
CID 4847741
CID 24044542
CID 24044542
CID 9395005
CID 9395005
CID 13502197
CID 13502197

Frequently Asked Questions

What is the IUPAC name of N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 4847695) is N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide is CCC(CC)NC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is HHZUENZGPCNEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-3-8(4-2)13-10(14)9-6-5-7-12-11(9)15/h5-8H,3-4H2,1-2H3,(H,12,15)(H,13,14).
What are the key properties of N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 224.33 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentan-3-yl-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 4847695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).