N-(3,3-dimethylbutyl)methanethioamide

C7H15NS — CID 55300731

IUPACN-(3,3-dimethylbutyl)methanethioamide
SMILESCC(C)(C)CCNC=S
InChIInChI=1S/C7H15NS/c1-7(2,3)4-5-8-6-9/h6H,4-5H2,1-3H3,(H,8,9)
InChIKeyFJAMDIBOSZADRD-UHFFFAOYSA-N
MW145.27 g/mol
LogP1.97
Rot. Bonds3

About N-(3,3-dimethylbutyl)methanethioamide

N-(3,3-dimethylbutyl)methanethioamide (PubChem CID 55300731) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)methanethioamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)methanethioamide
PubChem CID55300731
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC NameN-(3,3-dimethylbutyl)methanethioamide
SMILESCC(C)(C)CCNC=S
InChIInChI=1S/C7H15NS/c1-7(2,3)4-5-8-6-9/h6H,4-5H2,1-3H3,(H,8,9)
InChIKeyFJAMDIBOSZADRD-UHFFFAOYSA-N
XLogP1.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)methanethioamide?
The IUPAC name of N-(3,3-dimethylbutyl)methanethioamide (CID 55300731) is N-(3,3-dimethylbutyl)methanethioamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)methanethioamide?
The canonical SMILES for N-(3,3-dimethylbutyl)methanethioamide is CC(C)(C)CCNC=S.
What is the InChIKey of N-(3,3-dimethylbutyl)methanethioamide?
The InChIKey is FJAMDIBOSZADRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-7(2,3)4-5-8-6-9/h6H,4-5H2,1-3H3,(H,8,9).
What are the key properties of N-(3,3-dimethylbutyl)methanethioamide?
N-(3,3-dimethylbutyl)methanethioamide has a molecular weight of 145.27 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)methanethioamide is sourced from PubChem (CID 55300731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).