5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione

C9H9N3S2 — CID 1268736

IUPAC5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccccc1Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H9N3S2/c1-6-4-2-3-5-7(6)10-8-11-12-9(13)14-8/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyKWWBRNIJHGTCDA-UHFFFAOYSA-N
MW223.33 g/mol
LogP3.25
Rot. Bonds2

About 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione

5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 1268736) has the molecular formula C9H9N3S2 and a molecular weight of 223.33 g/mol. Its IUPAC name is 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID1268736
Molecular FormulaC9H9N3S2
Molecular Weight223.33 g/mol
Exact Mass223.02
IUPAC Name5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccccc1Nc1n[nH]c(=S)s1
InChIInChI=1S/C9H9N3S2/c1-6-4-2-3-5-7(6)10-8-11-12-9(13)14-8/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKeyKWWBRNIJHGTCDA-UHFFFAOYSA-N
XLogP3.25
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,4-Thiadiazole-2(3H)-thione, 5-anilino-
CID 707055
5-methyl-4-(2-methylphenyl)-4H-1,2,4-triazole-3-thiol
CID 891803
5-(1-naphthalenylamino)-3H-1,3,4-thiadiazole-2-thione
CID 2730997
5-((4-Methylphenyl)amino)-1,3,4-thiadiazole-2(3H)-thione
CID 707007
5-[(3-Chloro-2-methylphenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 2730996
N-(2-Methylphenyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 2064062
5-(2,4-Dimethyl-phenylamino)-[1,3,4]thiadiazole-2-thiol
CID 696254
5-[(2,6-Dimethylphenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 696257
5-(2-Fluoro-phenylamino)-[1,3,4]thiadiazole-2-thiol
CID 707038
5-(2,4,5-trimethylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2731076
5-[4-(trifluoromethyl)anilino]-3H-1,3,4-thiadiazole-2-thione
CID 2731552
5-[(2,3-Dimethylphenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 2374693

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 1268736) is 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione is Cc1ccccc1Nc1n[nH]c(=S)s1.
What is the InChIKey of 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is KWWBRNIJHGTCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3S2/c1-6-4-2-3-5-7(6)10-8-11-12-9(13)14-8/h2-5H,1H3,(H,10,11)(H,12,13).
What are the key properties of 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 223.33 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 1268736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).