N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide

C16H19N3OS — CID 71999234

IUPACN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)c1cnccn1
InChIInChI=1S/C16H19N3OS/c1-11(2)21-10-13-5-4-6-14(12(13)3)19-16(20)15-9-17-7-8-18-15/h4-9,11H,10H2,1-3H3,(H,19,20)
InChIKeyKZHTXHPLUZFLLE-UHFFFAOYSA-N
MW301.42 g/mol
LogP3.68
Rot. Bonds5

About N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide

N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 71999234) has the molecular formula C16H19N3OS and a molecular weight of 301.42 g/mol. Its IUPAC name is N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide
PubChem CID71999234
Molecular FormulaC16H19N3OS
Molecular Weight301.42 g/mol
Exact Mass301.12
IUPAC NameN-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide
SMILESCc1c(CSC(C)C)cccc1NC(=O)c1cnccn1
InChIInChI=1S/C16H19N3OS/c1-11(2)21-10-13-5-4-6-14(12(13)3)19-16(20)15-9-17-7-8-18-15/h4-9,11H,10H2,1-3H3,(H,19,20)
InChIKeyKZHTXHPLUZFLLE-UHFFFAOYSA-N
XLogP3.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dimethylphenyl)pyrazine-2-carboxamide
CID 694797
2-(2-aminoethyl)-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 120635673
3-amino-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
CID 119801447
N-(2-sulfanylphenyl)pyrazine-2-carboxamide
CID 136757506
N-(2-benzylphenyl)pyrazine-2-carboxamide
CID 1247505
5-amino-2-methyl-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide;hydrochloride
CID 120635670
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119801422
1-(4-hydroxy-2-methylpentyl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111475333
4-amino-5-chloro-2-methoxy-N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]benzamide
CID 119801463
N-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]phenyl]pyrazine-2-carboxamide
CID 90562098
N-[2-(2-ethylanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 27762226
1-(1-hydroxy-2-methylbutan-2-yl)-3-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 111926599

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide (CID 71999234) is N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide is Cc1c(CSC(C)C)cccc1NC(=O)c1cnccn1.
What is the InChIKey of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is KZHTXHPLUZFLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-11(2)21-10-13-5-4-6-14(12(13)3)19-16(20)15-9-17-7-8-18-15/h4-9,11H,10H2,1-3H3,(H,19,20).
What are the key properties of N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide?
N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 301.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-(propan-2-ylsulfanylmethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 71999234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).