N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C12H18N2O2S — CID 111461175

IUPACN-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)C(O)CCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C12H18N2O2S/c1-8(2)10(15)5-7-13-11(16)9-4-3-6-14-12(9)17/h3-4,6,8,10,15H,5,7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyKBKRHTHHXSKOPK-UHFFFAOYSA-N
MW254.35 g/mol
LogP1.88
Rot. Bonds5

About N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 111461175) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID111461175
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC NameN-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)C(O)CCNC(=O)c1ccc[nH]c1=S
InChIInChI=1S/C12H18N2O2S/c1-8(2)10(15)5-7-13-11(16)9-4-3-6-14-12(9)17/h3-4,6,8,10,15H,5,7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyKBKRHTHHXSKOPK-UHFFFAOYSA-N
XLogP1.88
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
N-(3,3-diphenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 9398159
N-(2-aminoethyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 130634637
N-(3-propan-2-yloxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 38036526
N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 78855806
3-bromo-N-(3-hydroxy-4-methylpentyl)-2-methylbenzamide
CID 111470382
N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 96567887
2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]ethyl nitrate
CID 18717838
N-(2-ethylhexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42941260
N-[(2S)-4-phenylbutan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25475198
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111422579
N-(3-phenylsulfanylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 43054344

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 111461175) is N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(C)C(O)CCNC(=O)c1ccc[nH]c1=S.
What is the InChIKey of N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is KBKRHTHHXSKOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-8(2)10(15)5-7-13-11(16)9-4-3-6-14-12(9)17/h3-4,6,8,10,15H,5,7H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 254.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 111461175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).