aziridine-1-carbothioamide

C3H6N2S — CID 14475557

IUPACaziridine-1-carbothioamide
SMILESNC(=S)N1CC1
InChIInChI=1S/C3H6N2S/c4-3(6)5-1-2-5/h1-2H2,(H2,4,6)
InChIKeyUDIUIXIBBPOQKL-UHFFFAOYSA-N
MW102.16 g/mol
LogP-0.45
Rot. Bonds

About aziridine-1-carbothioamide

aziridine-1-carbothioamide (PubChem CID 14475557) has the molecular formula C3H6N2S and a molecular weight of 102.16 g/mol. Its IUPAC name is aziridine-1-carbothioamide.

Molecular Properties

Compound Nameaziridine-1-carbothioamide
PubChem CID14475557
Molecular FormulaC3H6N2S
Molecular Weight102.16 g/mol
Exact Mass102.03
IUPAC Nameaziridine-1-carbothioamide
SMILESNC(=S)N1CC1
InChIInChI=1S/C3H6N2S/c4-3(6)5-1-2-5/h1-2H2,(H2,4,6)
InChIKeyUDIUIXIBBPOQKL-UHFFFAOYSA-N
XLogP-0.45
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aziridine-1-carbothioamide?
The IUPAC name of aziridine-1-carbothioamide (CID 14475557) is aziridine-1-carbothioamide.
What is the SMILES notation for aziridine-1-carbothioamide?
The canonical SMILES for aziridine-1-carbothioamide is NC(=S)N1CC1.
What is the InChIKey of aziridine-1-carbothioamide?
The InChIKey is UDIUIXIBBPOQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6N2S/c4-3(6)5-1-2-5/h1-2H2,(H2,4,6).
What are the key properties of aziridine-1-carbothioamide?
aziridine-1-carbothioamide has a molecular weight of 102.16 g/mol, XLogP of -0.45, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine-1-carbothioamide is sourced from PubChem (CID 14475557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).