4-methylthiadiazole-5-carbothioamide

C4H5N3S2 — CID 55250823

IUPAC4-methylthiadiazole-5-carbothioamide
SMILESCc1nnsc1C(N)=S
InChIInChI=1S/C4H5N3S2/c1-2-3(4(5)8)9-7-6-2/h1H3,(H2,5,8)
InChIKeyZNIKJUXFSUEJEO-UHFFFAOYSA-N
MW159.24 g/mol
LogP0.48
Rot. Bonds1

About 4-methylthiadiazole-5-carbothioamide

4-methylthiadiazole-5-carbothioamide (PubChem CID 55250823) has the molecular formula C4H5N3S2 and a molecular weight of 159.24 g/mol. Its IUPAC name is 4-methylthiadiazole-5-carbothioamide.

Molecular Properties

Compound Name4-methylthiadiazole-5-carbothioamide
PubChem CID55250823
Molecular FormulaC4H5N3S2
Molecular Weight159.24 g/mol
Exact Mass158.99
IUPAC Name4-methylthiadiazole-5-carbothioamide
SMILESCc1nnsc1C(N)=S
InChIInChI=1S/C4H5N3S2/c1-2-3(4(5)8)9-7-6-2/h1H3,(H2,5,8)
InChIKeyZNIKJUXFSUEJEO-UHFFFAOYSA-N
XLogP0.48
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.24
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methylthiadiazole-5-carbothioamide?
The IUPAC name of 4-methylthiadiazole-5-carbothioamide (CID 55250823) is 4-methylthiadiazole-5-carbothioamide.
What is the SMILES notation for 4-methylthiadiazole-5-carbothioamide?
The canonical SMILES for 4-methylthiadiazole-5-carbothioamide is Cc1nnsc1C(N)=S.
What is the InChIKey of 4-methylthiadiazole-5-carbothioamide?
The InChIKey is ZNIKJUXFSUEJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3S2/c1-2-3(4(5)8)9-7-6-2/h1H3,(H2,5,8).
What are the key properties of 4-methylthiadiazole-5-carbothioamide?
4-methylthiadiazole-5-carbothioamide has a molecular weight of 159.24 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylthiadiazole-5-carbothioamide is sourced from PubChem (CID 55250823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).