4-(5-methylthiophen-2-yl)butanethioamide

C9H13NS2 — CID 83929284

IUPAC4-(5-methylthiophen-2-yl)butanethioamide
SMILESCc1ccc(CCCC(N)=S)s1
InChIInChI=1S/C9H13NS2/c1-7-5-6-8(12-7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H2,10,11)
InChIKeyIIXQMOXZGXJTLH-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.67
Rot. Bonds4

About 4-(5-methylthiophen-2-yl)butanethioamide

4-(5-methylthiophen-2-yl)butanethioamide (PubChem CID 83929284) has the molecular formula C9H13NS2 and a molecular weight of 199.34 g/mol. Its IUPAC name is 4-(5-methylthiophen-2-yl)butanethioamide.

Molecular Properties

Compound Name4-(5-methylthiophen-2-yl)butanethioamide
PubChem CID83929284
Molecular FormulaC9H13NS2
Molecular Weight199.34 g/mol
Exact Mass199.05
IUPAC Name4-(5-methylthiophen-2-yl)butanethioamide
SMILESCc1ccc(CCCC(N)=S)s1
InChIInChI=1S/C9H13NS2/c1-7-5-6-8(12-7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H2,10,11)
InChIKeyIIXQMOXZGXJTLH-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(5-methylthiophen-2-yl)butanethioamide?
The IUPAC name of 4-(5-methylthiophen-2-yl)butanethioamide (CID 83929284) is 4-(5-methylthiophen-2-yl)butanethioamide.
What is the SMILES notation for 4-(5-methylthiophen-2-yl)butanethioamide?
The canonical SMILES for 4-(5-methylthiophen-2-yl)butanethioamide is Cc1ccc(CCCC(N)=S)s1.
What is the InChIKey of 4-(5-methylthiophen-2-yl)butanethioamide?
The InChIKey is IIXQMOXZGXJTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS2/c1-7-5-6-8(12-7)3-2-4-9(10)11/h5-6H,2-4H2,1H3,(H2,10,11).
What are the key properties of 4-(5-methylthiophen-2-yl)butanethioamide?
4-(5-methylthiophen-2-yl)butanethioamide has a molecular weight of 199.34 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylthiophen-2-yl)butanethioamide is sourced from PubChem (CID 83929284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).