N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide

C12H16N2OS — CID 62401997

IUPACN-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
SMILESCCC(C)(C#N)NC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C12H16N2OS/c1-5-12(4,7-13)14-11(15)10-6-8(2)9(3)16-10/h6H,5H2,1-4H3,(H,14,15)
InChIKeyDVDYEJDDGBAMQW-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.79
Rot. Bonds3

About N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide

N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide (PubChem CID 62401997) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
PubChem CID62401997
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC NameN-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
SMILESCCC(C)(C#N)NC(=O)c1cc(C)c(C)s1
InChIInChI=1S/C12H16N2OS/c1-5-12(4,7-13)14-11(15)10-6-8(2)9(3)16-10/h6H,5H2,1-4H3,(H,14,15)
InChIKeyDVDYEJDDGBAMQW-UHFFFAOYSA-N
XLogP2.79
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxy-2-methylbutan-2-yl)-4,5-dimethylthiophene-2-carboxamide
CID 64556214
2-[(4,5-dimethylthiophene-2-carbonyl)amino]-2-methylbutanoic acid
CID 79792186
N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65238698
N-cyano-4,5-dimethylthiophene-2-carboxamide
CID 79194270
N-(2-hydroxy-2-methylbutyl)-4,5-dimethylthiophene-2-carboxamide
CID 65112566
N-(2-cyanobutan-2-yl)-3-methylbenzamide
CID 51089539
N-(2-cyanobutan-2-yl)-3-fluoro-5-methylbenzamide
CID 113244762
N-(2-cyanobutan-2-yl)-2,4,6-trifluorobenzamide
CID 65098822
N-(2-cyanobutan-2-yl)-4-ethylbenzamide
CID 51089526
3,4-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089519
2,5-dichloro-N-(2-cyanobutan-2-yl)benzamide
CID 51089510
N-(2-cyanobutan-2-yl)-2,5-dihydroxybenzamide
CID 107721985

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The IUPAC name of N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide (CID 62401997) is N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide.
What is the SMILES notation for N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The canonical SMILES for N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide is CCC(C)(C#N)NC(=O)c1cc(C)c(C)s1.
What is the InChIKey of N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
The InChIKey is DVDYEJDDGBAMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-5-12(4,7-13)14-11(15)10-6-8(2)9(3)16-10/h6H,5H2,1-4H3,(H,14,15).
What are the key properties of N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide?
N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide has a molecular weight of 236.34 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanobutan-2-yl)-4,5-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 62401997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).