N,2-dimethylbutanethioamide

C6H13NS — CID 12569116

IUPACN,2-dimethylbutanethioamide
SMILESCCC(C)C(=S)NC
InChIInChI=1S/C6H13NS/c1-4-5(2)6(8)7-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyYUERFGBFPSJDKV-UHFFFAOYSA-N
MW131.24 g/mol
LogP1.58
Rot. Bonds2

About N,2-dimethylbutanethioamide

N,2-dimethylbutanethioamide (PubChem CID 12569116) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is N,2-dimethylbutanethioamide.

Molecular Properties

Compound NameN,2-dimethylbutanethioamide
PubChem CID12569116
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC NameN,2-dimethylbutanethioamide
SMILESCCC(C)C(=S)NC
InChIInChI=1S/C6H13NS/c1-4-5(2)6(8)7-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyYUERFGBFPSJDKV-UHFFFAOYSA-N
XLogP1.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.24
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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,2-dimethylbutanethioamide?
The IUPAC name of N,2-dimethylbutanethioamide (CID 12569116) is N,2-dimethylbutanethioamide.
What is the SMILES notation for N,2-dimethylbutanethioamide?
The canonical SMILES for N,2-dimethylbutanethioamide is CCC(C)C(=S)NC.
What is the InChIKey of N,2-dimethylbutanethioamide?
The InChIKey is YUERFGBFPSJDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-4-5(2)6(8)7-3/h5H,4H2,1-3H3,(H,7,8).
What are the key properties of N,2-dimethylbutanethioamide?
N,2-dimethylbutanethioamide has a molecular weight of 131.24 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethylbutanethioamide is sourced from PubChem (CID 12569116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).