N,3-dimethylbutanethioamide

C6H13NS — CID 55299114

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

About N,3-dimethylbutanethioamide

N,3-dimethylbutanethioamide (PubChem CID 55299114) has the molecular formula C6H13NS and a molecular weight of 131.24 g/mol. Its IUPAC name is N,3-dimethylbutanethioamide.

Molecular Properties

Compound NameN,3-dimethylbutanethioamide
PubChem CID55299114
Molecular FormulaC6H13NS
Molecular Weight131.24 g/mol
Exact Mass131.08
IUPAC NameN,3-dimethylbutanethioamide
SMILESCNC(=S)CC(C)C
InChIInChI=1S/C6H13NS/c1-5(2)4-6(8)7-3/h5H,4H2,1-3H3,(H,7,8)
InChIKeyWBHLZPYOLDNMPW-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,3-dimethylbutanethioamide?
The IUPAC name of N,3-dimethylbutanethioamide (CID 55299114) is N,3-dimethylbutanethioamide.
What is the SMILES notation for N,3-dimethylbutanethioamide?
The canonical SMILES for N,3-dimethylbutanethioamide is CNC(=S)CC(C)C.
What is the InChIKey of N,3-dimethylbutanethioamide?
The InChIKey is WBHLZPYOLDNMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NS/c1-5(2)4-6(8)7-3/h5H,4H2,1-3H3,(H,7,8).
What are the key properties of N,3-dimethylbutanethioamide?
N,3-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,3-dimethylbutanethioamide is sourced from PubChem (CID 55299114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).