N,2,3-trimethylbutanethioamide

C7H15NS — CID 59448631

IUPACN,2,3-trimethylbutanethioamide
SMILESCNC(=S)C(C)C(C)C
InChIInChI=1S/C7H15NS/c1-5(2)6(3)7(9)8-4/h5-6H,1-4H3,(H,8,9)
InChIKeyXBEVFFCNTPFEHE-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.83
Rot. Bonds2

About N,2,3-trimethylbutanethioamide

N,2,3-trimethylbutanethioamide (PubChem CID 59448631) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is N,2,3-trimethylbutanethioamide.

Molecular Properties

Compound NameN,2,3-trimethylbutanethioamide
PubChem CID59448631
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC NameN,2,3-trimethylbutanethioamide
SMILESCNC(=S)C(C)C(C)C
InChIInChI=1S/C7H15NS/c1-5(2)6(3)7(9)8-4/h5-6H,1-4H3,(H,8,9)
InChIKeyXBEVFFCNTPFEHE-UHFFFAOYSA-N
XLogP1.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.83
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,2,3-trimethylbutanethioamide?
The IUPAC name of N,2,3-trimethylbutanethioamide (CID 59448631) is N,2,3-trimethylbutanethioamide.
What is the SMILES notation for N,2,3-trimethylbutanethioamide?
The canonical SMILES for N,2,3-trimethylbutanethioamide is CNC(=S)C(C)C(C)C.
What is the InChIKey of N,2,3-trimethylbutanethioamide?
The InChIKey is XBEVFFCNTPFEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-5(2)6(3)7(9)8-4/h5-6H,1-4H3,(H,8,9).
What are the key properties of N,2,3-trimethylbutanethioamide?
N,2,3-trimethylbutanethioamide has a molecular weight of 145.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethylbutanethioamide is sourced from PubChem (CID 59448631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).