N-[(E)-2-methylbut-1-enyl]propanethioamide

C8H15NS — CID 126714097

IUPACN-[(E)-2-methylbut-1-enyl]propanethioamide
SMILESCCC(=S)N/C=C(\C)CC
InChIInChI=1S/C8H15NS/c1-4-7(3)6-9-8(10)5-2/h6H,4-5H2,1-3H3,(H,9,10)/b7-6+
InChIKeyADFNQXRCGYQKEK-VOTSOKGWSA-N
MW157.28 g/mol
LogP2.63
Rot. Bonds3

About N-[(E)-2-methylbut-1-enyl]propanethioamide

N-[(E)-2-methylbut-1-enyl]propanethioamide (PubChem CID 126714097) has the molecular formula C8H15NS and a molecular weight of 157.28 g/mol. Its IUPAC name is N-[(E)-2-methylbut-1-enyl]propanethioamide.

Molecular Properties

Compound NameN-[(E)-2-methylbut-1-enyl]propanethioamide
PubChem CID126714097
Molecular FormulaC8H15NS
Molecular Weight157.28 g/mol
Exact Mass157.09
IUPAC NameN-[(E)-2-methylbut-1-enyl]propanethioamide
SMILESCCC(=S)N/C=C(\C)CC
InChIInChI=1S/C8H15NS/c1-4-7(3)6-9-8(10)5-2/h6H,4-5H2,1-3H3,(H,9,10)/b7-6+
InChIKeyADFNQXRCGYQKEK-VOTSOKGWSA-N
XLogP2.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(E)-2-methylbut-1-enyl]propanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-methylbut-1-enyl]propanethioamide?
The IUPAC name of N-[(E)-2-methylbut-1-enyl]propanethioamide (CID 126714097) is N-[(E)-2-methylbut-1-enyl]propanethioamide.
What is the SMILES notation for N-[(E)-2-methylbut-1-enyl]propanethioamide?
The canonical SMILES for N-[(E)-2-methylbut-1-enyl]propanethioamide is CCC(=S)N/C=C(\C)CC.
What is the InChIKey of N-[(E)-2-methylbut-1-enyl]propanethioamide?
The InChIKey is ADFNQXRCGYQKEK-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H15NS/c1-4-7(3)6-9-8(10)5-2/h6H,4-5H2,1-3H3,(H,9,10)/b7-6+.
What are the key properties of N-[(E)-2-methylbut-1-enyl]propanethioamide?
N-[(E)-2-methylbut-1-enyl]propanethioamide has a molecular weight of 157.28 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-methylbut-1-enyl]propanethioamide is sourced from PubChem (CID 126714097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).