N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

C17H20N2O2S — CID 134057769

IUPACN-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(C(C)NC(=O)c2ccc[nH]c2=S)cc1
InChIInChI=1S/C17H20N2O2S/c1-11(2)21-14-8-6-13(7-9-14)12(3)19-16(20)15-5-4-10-18-17(15)22/h4-12H,1-3H3,(H,18,22)(H,19,20)
InChIKeyURQMQBQSODQVLH-UHFFFAOYSA-N
MW316.43 g/mol
LogP4.02
Rot. Bonds5

About N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide

N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (PubChem CID 134057769) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
PubChem CID134057769
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC NameN-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
SMILESCC(C)Oc1ccc(C(C)NC(=O)c2ccc[nH]c2=S)cc1
InChIInChI=1S/C17H20N2O2S/c1-11(2)21-14-8-6-13(7-9-14)12(3)19-16(20)15-5-4-10-18-17(15)22/h4-12H,1-3H3,(H,18,22)(H,19,20)
InChIKeyURQMQBQSODQVLH-UHFFFAOYSA-N
XLogP4.02
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 134053802
N-[(1S)-1-(2-bromophenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 51530681
N-[(1S)-1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 97020935
N-[(1S,2S)-1-(4-fluorophenyl)-1-hydroxypropan-2-yl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 99715550
ethyl (2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoate
CID 88537650
N-[(1R)-1-(5-chlorothiophen-2-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 37316927
2-iodo-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 3389695
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 25443183
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-(methylamino)benzamide
CID 81368855
2,3-difluoro-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 62865993
2-chloro-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 976730
N-[1-(oxan-4-yl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 102559752

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The IUPAC name of N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide (CID 134057769) is N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is CC(C)Oc1ccc(C(C)NC(=O)c2ccc[nH]c2=S)cc1.
What is the InChIKey of N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
The InChIKey is URQMQBQSODQVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11(2)21-14-8-6-13(7-9-14)12(3)19-16(20)15-5-4-10-18-17(15)22/h4-12H,1-3H3,(H,18,22)(H,19,20).
What are the key properties of N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide?
N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-propan-2-yloxyphenyl)ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide is sourced from PubChem (CID 134057769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).