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

C21H26N2OS — CID 99634265

IUPACN-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C2(CNC(=O)c3ccc[nH]c3=S)CCC2)cc1
InChIInChI=1S/C21H26N2OS/c1-20(2,3)15-7-9-16(10-8-15)21(11-5-12-21)14-23-18(24)17-6-4-13-22-19(17)25/h4,6-10,13H,5,11-12,14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyIHRQWFOTGQBJRZ-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.89
Rot. Bonds4

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

N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 99634265) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID99634265
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC NameN-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C2(CNC(=O)c3ccc[nH]c3=S)CCC2)cc1
InChIInChI=1S/C21H26N2OS/c1-20(2,3)15-7-9-16(10-8-15)21(11-5-12-21)14-23-18(24)17-6-4-13-22-19(17)25/h4,6-10,13H,5,11-12,14H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyIHRQWFOTGQBJRZ-UHFFFAOYSA-N
XLogP4.89
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 99634265) is N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(C)(C)c1ccc(C2(CNC(=O)c3ccc[nH]c3=S)CCC2)cc1.
What is the InChIKey of N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is IHRQWFOTGQBJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-20(2,3)15-7-9-16(10-8-15)21(11-5-12-21)14-23-18(24)17-6-4-13-22-19(17)25/h4,6-10,13H,5,11-12,14H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 354.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-tert-butylphenyl)cyclobutyl]methyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 99634265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).