N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

C18H22N2O2S — CID 102560447

IUPACN-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)(CO)C(CNC(=O)c1ccc[nH]c1=S)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,12-21)15(13-7-4-3-5-8-13)11-20-16(22)14-9-6-10-19-17(14)23/h3-10,15,21H,11-12H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyUXSYNPHJEZWNLJ-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.28
Rot. Bonds6

About N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide

N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 102560447) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID102560447
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)(CO)C(CNC(=O)c1ccc[nH]c1=S)c1ccccc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,12-21)15(13-7-4-3-5-8-13)11-20-16(22)14-9-6-10-19-17(14)23/h3-10,15,21H,11-12H2,1-2H3,(H,19,23)(H,20,22)
InChIKeyUXSYNPHJEZWNLJ-UHFFFAOYSA-N
XLogP3.28
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.28
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-[(2R)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99696573
N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25482491
N-(2-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 110886952
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111422579
N-(3,3-diphenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 9398159
N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 96567887
N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111334735
2-hydroxy-N-[(2R)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]-3,5-dimethylbenzamide
CID 97067577
N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 126775116
N-[(2R)-2-(hydroxymethyl)-3-pyridin-2-ylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99814320
N-(2-ethylhexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42941260
N-(3-hydroxypropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 78855806

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 102560447) is N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(C)(CO)C(CNC(=O)c1ccc[nH]c1=S)c1ccccc1.
What is the InChIKey of N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is UXSYNPHJEZWNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2,12-21)15(13-7-4-3-5-8-13)11-20-16(22)14-9-6-10-19-17(14)23/h3-10,15,21H,11-12H2,1-2H3,(H,19,23)(H,20,22).
What are the key properties of N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 102560447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).