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

C9H8ClN3S2 — CID 7131482

IUPAC5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(Nc2n[nH]c(=S)s2)cc1Cl
InChIInChI=1S/C9H8ClN3S2/c1-5-2-3-6(4-7(5)10)11-8-12-13-9(14)15-8/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyHCXHURYLLKFBLZ-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.91
Rot. Bonds2

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

5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione (PubChem CID 7131482) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
PubChem CID7131482
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Name5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
SMILESCc1ccc(Nc2n[nH]c(=S)s2)cc1Cl
InChIInChI=1S/C9H8ClN3S2/c1-5-2-3-6(4-7(5)10)11-8-12-13-9(14)15-8/h2-4H,1H3,(H,11,12)(H,13,14)
InChIKeyHCXHURYLLKFBLZ-UHFFFAOYSA-N
XLogP3.91
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.91
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

5-(2-bromo-5-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 104724545
5-(4-propan-2-ylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2360869
5-(4-bromo-3,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 107575717
5-(2,5-dimethylanilino)-3H-1,3,4-thiadiazole-2-thione
CID 2731412
4-chloro-N-(3-chloro-4-methylphenyl)-1,3-thiazol-2-amine
CID 83152094
N-(3-chloro-4-methylphenyl)-4-pyridin-4-yl-1,3-thiazol-2-amine
CID 2214320
methyl 3-[(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)amino]benzoate
CID 82133986
N-(3-chloro-4-methylphenyl)-4-(3,4-dimethylphenyl)-1,3-thiazol-2-amine;hydrobromide
CID 2859307
5-[[6-(trifluoromethyl)-3-pyridinyl]amino]-3H-1,3,4-thiadiazole-2-thione
CID 82817494
N-(3-chloro-4-methylphenyl)-4-(2,4-dimethylphenyl)-5-methyl-1,3-thiazol-2-amine
CID 126047012
N-(3-chloro-4-methylphenyl)-4-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 23804659
4-N-(3-chloro-4-methylphenyl)-2-methylbenzene-1,4-diamine
CID 43436245

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione (CID 7131482) is 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione is Cc1ccc(Nc2n[nH]c(=S)s2)cc1Cl.
What is the InChIKey of 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is HCXHURYLLKFBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c1-5-2-3-6(4-7(5)10)11-8-12-13-9(14)15-8/h2-4H,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione?
5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 257.77 g/mol, XLogP of 3.91, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylanilino)-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 7131482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).