3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate

C9H9N2S2- — CID 20734793

IUPAC3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate
SMILESCN1N=C([S-])SC1c1ccccc1
InChIInChI=1S/C9H10N2S2/c1-11-8(13-9(12)10-11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,12)/p-1
InChIKeyRAZHFKPJWJBELL-UHFFFAOYSA-M
MW209.32 g/mol
LogP2.18
Rot. Bonds1

About 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate

3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate (PubChem CID 20734793) has the molecular formula C9H9N2S2- and a molecular weight of 209.32 g/mol. Its IUPAC name is 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate.

Molecular Properties

Compound Name3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate
PubChem CID20734793
Molecular FormulaC9H9N2S2-
Molecular Weight209.32 g/mol
Exact Mass209.02
IUPAC Name3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate
SMILESCN1N=C([S-])SC1c1ccccc1
InChIInChI=1S/C9H10N2S2/c1-11-8(13-9(12)10-11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,12)/p-1
InChIKeyRAZHFKPJWJBELL-UHFFFAOYSA-M
XLogP2.18
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.32
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-3-acetyl-2-phenyl-2H-1,3,4-thiadiazol-5-yl]acetamide
CID 684427
5-chloro-3-methyl-2-phenyl-1,3-thiazolidine
CID 174266525
3-methyl-5-methylidene-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 66595812
(2R)-6-(diethylamino)-3-methyl-2-phenyl-2H-1,3,5-thiadiazine-4-thione
CID 95989494
(2S,3R)-2-methyl-3-phenylthiirane
CID 134929070
3-butyl-2-phenyl-2H-1,3-benzothiazole
CID 162687849
(3S)-2-methyl-3-phenyl-3,4-dihydropyrazole-5-carboxylic acid
CID 129410825
3-ethyl-6,7-dimethoxy-2-phenyl-2,4-dihydro-1,3-benzothiazine
CID 14297046
(3R)-1,2,2-trimethyl-3-phenylaziridine
CID 99770138
(1,3-dimethyl-4,5-diphenylimidazolidin-2-ylidene)azanide
CID 162358368
2-amino-1-methyl-4-phenyl-4H-imidazol-5-one
CID 54021123
4,5-diphenyl-1,3,4-thiadiazolidine-2-thiolate
CID 23542982

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate?
The IUPAC name of 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate (CID 20734793) is 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate.
What is the SMILES notation for 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate?
The canonical SMILES for 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate is CN1N=C([S-])SC1c1ccccc1.
What is the InChIKey of 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate?
The InChIKey is RAZHFKPJWJBELL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H10N2S2/c1-11-8(13-9(12)10-11)7-5-3-2-4-6-7/h2-6,8H,1H3,(H,10,12)/p-1.
What are the key properties of 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate?
3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate has a molecular weight of 209.32 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-phenyl-2H-1,3,4-thiadiazole-5-thiolate is sourced from PubChem (CID 20734793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).