3-methylidenecyclobutane-1-carbothioamide

C6H9NS — CID 135122237

IUPAC3-methylidenecyclobutane-1-carbothioamide
SMILESC=C1CC(C(N)=S)C1
InChIInChI=1S/C6H9NS/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H2,7,8)
InChIKeyMQKVHCSNAKWLGE-UHFFFAOYSA-N
MW127.21 g/mol
LogP1.24
Rot. Bonds1

About 3-methylidenecyclobutane-1-carbothioamide

3-methylidenecyclobutane-1-carbothioamide (PubChem CID 135122237) has the molecular formula C6H9NS and a molecular weight of 127.21 g/mol. Its IUPAC name is 3-methylidenecyclobutane-1-carbothioamide.

Molecular Properties

Compound Name3-methylidenecyclobutane-1-carbothioamide
PubChem CID135122237
Molecular FormulaC6H9NS
Molecular Weight127.21 g/mol
Exact Mass127.05
IUPAC Name3-methylidenecyclobutane-1-carbothioamide
SMILESC=C1CC(C(N)=S)C1
InChIInChI=1S/C6H9NS/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H2,7,8)
InChIKeyMQKVHCSNAKWLGE-UHFFFAOYSA-N
XLogP1.24
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.21
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-methylidenecyclobutane-1-carbothioamide 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 3-methylidenecyclobutane-1-carbothioamide?
The IUPAC name of 3-methylidenecyclobutane-1-carbothioamide (CID 135122237) is 3-methylidenecyclobutane-1-carbothioamide.
What is the SMILES notation for 3-methylidenecyclobutane-1-carbothioamide?
The canonical SMILES for 3-methylidenecyclobutane-1-carbothioamide is C=C1CC(C(N)=S)C1.
What is the InChIKey of 3-methylidenecyclobutane-1-carbothioamide?
The InChIKey is MQKVHCSNAKWLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NS/c1-4-2-5(3-4)6(7)8/h5H,1-3H2,(H2,7,8).
What are the key properties of 3-methylidenecyclobutane-1-carbothioamide?
3-methylidenecyclobutane-1-carbothioamide has a molecular weight of 127.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenecyclobutane-1-carbothioamide is sourced from PubChem (CID 135122237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).