2-cyano-N,N,3,3-tetramethylbutanethioamide

C9H16N2S — CID 12552729

IUPAC2-cyano-N,N,3,3-tetramethylbutanethioamide
SMILESCN(C)C(=S)C(C#N)C(C)(C)C
InChIInChI=1S/C9H16N2S/c1-9(2,3)7(6-10)8(12)11(4)5/h7H,1-5H3
InChIKeyDOJFIAJNKJTNFG-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.06
Rot. Bonds1

About 2-cyano-N,N,3,3-tetramethylbutanethioamide

2-cyano-N,N,3,3-tetramethylbutanethioamide (PubChem CID 12552729) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 2-cyano-N,N,3,3-tetramethylbutanethioamide.

Molecular Properties

Compound Name2-cyano-N,N,3,3-tetramethylbutanethioamide
PubChem CID12552729
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name2-cyano-N,N,3,3-tetramethylbutanethioamide
SMILESCN(C)C(=S)C(C#N)C(C)(C)C
InChIInChI=1S/C9H16N2S/c1-9(2,3)7(6-10)8(12)11(4)5/h7H,1-5H3
InChIKeyDOJFIAJNKJTNFG-UHFFFAOYSA-N
XLogP2.06
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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2-(3,3-difluorocyclobutanecarbonyl)-3,3-dimethylbutanenitrile
CID 169169395
1,3-ditert-butyl-1,3-dimethylthiourea
CID 88936298
2-[tert-butyl(methyl)amino]butanenitrile
CID 131042898
2-[2-(diethylamino)ethylamino]-3,3-dimethylbutanenitrile
CID 61324357
N-(2-cyano-3,3-dimethylbutanoyl)benzamide
CID 13449411
N,N-dimethyl-2-sulfanylbutanethioamide
CID 57171624
2-bromo-N-(2-cyanopropyl)-N,2-dimethylpropanamide
CID 114328285
2-cyano-N-methyl-N-(2-methylbutan-2-yl)butanamide
CID 63960627
2-[tert-butyl(methyl)amino]-2-methylpropanenitrile
CID 22973010

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N,N,3,3-tetramethylbutanethioamide?
The IUPAC name of 2-cyano-N,N,3,3-tetramethylbutanethioamide (CID 12552729) is 2-cyano-N,N,3,3-tetramethylbutanethioamide.
What is the SMILES notation for 2-cyano-N,N,3,3-tetramethylbutanethioamide?
The canonical SMILES for 2-cyano-N,N,3,3-tetramethylbutanethioamide is CN(C)C(=S)C(C#N)C(C)(C)C.
What is the InChIKey of 2-cyano-N,N,3,3-tetramethylbutanethioamide?
The InChIKey is DOJFIAJNKJTNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-9(2,3)7(6-10)8(12)11(4)5/h7H,1-5H3.
What are the key properties of 2-cyano-N,N,3,3-tetramethylbutanethioamide?
2-cyano-N,N,3,3-tetramethylbutanethioamide has a molecular weight of 184.31 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N,N,3,3-tetramethylbutanethioamide is sourced from PubChem (CID 12552729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).