2-methylcyclopropane-1-carbothioamide

C5H9NS — CID 61239226

IUPAC2-methylcyclopropane-1-carbothioamide
SMILESCC1CC1C(N)=S
InChIInChI=1S/C5H9NS/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H2,6,7)
InChIKeyGXXZWCVMSQNCGP-UHFFFAOYSA-N
MW115.20 g/mol
LogP0.93
Rot. Bonds1

About 2-methylcyclopropane-1-carbothioamide

2-methylcyclopropane-1-carbothioamide (PubChem CID 61239226) has the molecular formula C5H9NS and a molecular weight of 115.20 g/mol. Its IUPAC name is 2-methylcyclopropane-1-carbothioamide.

Molecular Properties

Compound Name2-methylcyclopropane-1-carbothioamide
PubChem CID61239226
Molecular FormulaC5H9NS
Molecular Weight115.20 g/mol
Exact Mass115.05
IUPAC Name2-methylcyclopropane-1-carbothioamide
SMILESCC1CC1C(N)=S
InChIInChI=1S/C5H9NS/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H2,6,7)
InChIKeyGXXZWCVMSQNCGP-UHFFFAOYSA-N
XLogP0.93
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 ≤ 50.93
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 2-methylcyclopropane-1-carbothioamide?
The IUPAC name of 2-methylcyclopropane-1-carbothioamide (CID 61239226) is 2-methylcyclopropane-1-carbothioamide.
What is the SMILES notation for 2-methylcyclopropane-1-carbothioamide?
The canonical SMILES for 2-methylcyclopropane-1-carbothioamide is CC1CC1C(N)=S.
What is the InChIKey of 2-methylcyclopropane-1-carbothioamide?
The InChIKey is GXXZWCVMSQNCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NS/c1-3-2-4(3)5(6)7/h3-4H,2H2,1H3,(H2,6,7).
What are the key properties of 2-methylcyclopropane-1-carbothioamide?
2-methylcyclopropane-1-carbothioamide has a molecular weight of 115.20 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylcyclopropane-1-carbothioamide is sourced from PubChem (CID 61239226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).