N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C18H22N2O2S — CID 111422579

IUPACN-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(O)CNC(=O)c2ccc[nH]c2=S)cc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-12(7-9-13)15(21)11-20-16(22)14-5-4-10-19-17(14)23/h4-10,15,21H,11H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyBOKBEQMQBZZSEP-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.51
Rot. Bonds4

About N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 111422579) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID111422579
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC NameN-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(O)CNC(=O)c2ccc[nH]c2=S)cc1
InChIInChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-12(7-9-13)15(21)11-20-16(22)14-5-4-10-19-17(14)23/h4-10,15,21H,11H2,1-3H3,(H,19,23)(H,20,22)
InChIKeyBOKBEQMQBZZSEP-UHFFFAOYSA-N
XLogP3.51
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.51
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-(4-tert-butylphenyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 23151044
N-(4-hydroxy-3,3-dimethyl-2-phenylbutyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 102560447
N-[(2R)-4-hydroxy-3,3-dimethyl-2-phenylbutyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99696573
N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99634265
N-(2-hydroxy-2-phenylpropyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111334735
N-[(2S)-2-(diethylamino)-2-phenylethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 25482491
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethylurea
CID 111422305
N-[(2R)-2-phenylsulfanylpropyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 96567887
N-(3-hydroxy-4-methylpentyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 111461175
N-(2-ethylhexyl)-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 42941260
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-pyridin-3-yloxypyridine-3-carboxamide
CID 166208718

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 111422579) is N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(C)(C)c1ccc(C(O)CNC(=O)c2ccc[nH]c2=S)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is BOKBEQMQBZZSEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-18(2,3)13-8-6-12(7-9-13)15(21)11-20-16(22)14-5-4-10-19-17(14)23/h4-10,15,21H,11H2,1-3H3,(H,19,23)(H,20,22).
What are the key properties of N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 330.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 111422579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).