(4-methylphenyl)-(thiatriazol-5-yl)methanethione

C9H7N3S2 — CID 127036208

IUPAC(4-methylphenyl)-(thiatriazol-5-yl)methanethione
SMILESCc1ccc(C(=S)c2nnns2)cc1
InChIInChI=1S/C9H7N3S2/c1-6-2-4-7(5-3-6)8(13)9-10-11-12-14-9/h2-5H,1H3
InChIKeyAAVIVDRJMSLTKL-UHFFFAOYSA-N
MW221.31 g/mol
LogP2.01
Rot. Bonds2

About (4-methylphenyl)-(thiatriazol-5-yl)methanethione

(4-methylphenyl)-(thiatriazol-5-yl)methanethione (PubChem CID 127036208) has the molecular formula C9H7N3S2 and a molecular weight of 221.31 g/mol. Its IUPAC name is (4-methylphenyl)-(thiatriazol-5-yl)methanethione.

Molecular Properties

Compound Name(4-methylphenyl)-(thiatriazol-5-yl)methanethione
PubChem CID127036208
Molecular FormulaC9H7N3S2
Molecular Weight221.31 g/mol
Exact Mass221.01
IUPAC Name(4-methylphenyl)-(thiatriazol-5-yl)methanethione
SMILESCc1ccc(C(=S)c2nnns2)cc1
InChIInChI=1S/C9H7N3S2/c1-6-2-4-7(5-3-6)8(13)9-10-11-12-14-9/h2-5H,1H3
InChIKeyAAVIVDRJMSLTKL-UHFFFAOYSA-N
XLogP2.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-(thiatriazol-5-yl)methanethione?
The IUPAC name of (4-methylphenyl)-(thiatriazol-5-yl)methanethione (CID 127036208) is (4-methylphenyl)-(thiatriazol-5-yl)methanethione.
What is the SMILES notation for (4-methylphenyl)-(thiatriazol-5-yl)methanethione?
The canonical SMILES for (4-methylphenyl)-(thiatriazol-5-yl)methanethione is Cc1ccc(C(=S)c2nnns2)cc1.
What is the InChIKey of (4-methylphenyl)-(thiatriazol-5-yl)methanethione?
The InChIKey is AAVIVDRJMSLTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S2/c1-6-2-4-7(5-3-6)8(13)9-10-11-12-14-9/h2-5H,1H3.
What are the key properties of (4-methylphenyl)-(thiatriazol-5-yl)methanethione?
(4-methylphenyl)-(thiatriazol-5-yl)methanethione has a molecular weight of 221.31 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-(thiatriazol-5-yl)methanethione is sourced from PubChem (CID 127036208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).