N-butylpropanethioamide

C7H15NS — CID 54447530

IUPACN-butylpropanethioamide
SMILESCCCCNC(=S)CC
InChIInChI=1S/C7H15NS/c1-3-5-6-8-7(9)4-2/h3-6H2,1-2H3,(H,8,9)
InChIKeyWSPDKIOUYJCUCY-UHFFFAOYSA-N
MW145.27 g/mol
LogP2.11
Rot. Bonds4

About N-butylpropanethioamide

N-butylpropanethioamide (PubChem CID 54447530) has the molecular formula C7H15NS and a molecular weight of 145.27 g/mol. Its IUPAC name is N-butylpropanethioamide.

Molecular Properties

Compound NameN-butylpropanethioamide
PubChem CID54447530
Molecular FormulaC7H15NS
Molecular Weight145.27 g/mol
Exact Mass145.09
IUPAC NameN-butylpropanethioamide
SMILESCCCCNC(=S)CC
InChIInChI=1S/C7H15NS/c1-3-5-6-8-7(9)4-2/h3-6H2,1-2H3,(H,8,9)
InChIKeyWSPDKIOUYJCUCY-UHFFFAOYSA-N
XLogP2.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.27
LogP ≤ 52.11
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-butylpropanethioamide?
The IUPAC name of N-butylpropanethioamide (CID 54447530) is N-butylpropanethioamide.
What is the SMILES notation for N-butylpropanethioamide?
The canonical SMILES for N-butylpropanethioamide is CCCCNC(=S)CC.
What is the InChIKey of N-butylpropanethioamide?
The InChIKey is WSPDKIOUYJCUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NS/c1-3-5-6-8-7(9)4-2/h3-6H2,1-2H3,(H,8,9).
What are the key properties of N-butylpropanethioamide?
N-butylpropanethioamide has a molecular weight of 145.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylpropanethioamide is sourced from PubChem (CID 54447530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).