cyclobutanecarbothioamide

C5H9NS — CID 22141088

IUPACcyclobutanecarbothioamide
SMILESNC(=S)C1CCC1
InChIInChI=1S/C5H9NS/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H2,6,7)
InChIKeyTTWOGACPCNPSNB-UHFFFAOYSA-N
MW115.20 g/mol
LogP1.07
Rot. Bonds1

About cyclobutanecarbothioamide

cyclobutanecarbothioamide (PubChem CID 22141088) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is cyclobutanecarbothioamide.

Molecular Properties

Compound Namecyclobutanecarbothioamide
PubChem CID22141088
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Namecyclobutanecarbothioamide
SMILESNC(=S)C1CCC1
InChIInChI=1S/C5H9NS/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H2,6,7)
InChIKeyTTWOGACPCNPSNB-UHFFFAOYSA-N
XLogP1.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.20
LogP ≤ 51.07
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 cyclobutanecarbothioamide?
The IUPAC name of cyclobutanecarbothioamide (CID 22141088) is cyclobutanecarbothioamide.
What is the SMILES notation for cyclobutanecarbothioamide?
The canonical SMILES for cyclobutanecarbothioamide is NC(=S)C1CCC1.
What is the InChIKey of cyclobutanecarbothioamide?
The InChIKey is TTWOGACPCNPSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c6-5(7)4-2-1-3-4/h4H,1-3H2,(H2,6,7).
What are the key properties of cyclobutanecarbothioamide?
cyclobutanecarbothioamide has a molecular weight of 115.20 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutanecarbothioamide is sourced from PubChem (CID 22141088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).