5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione

C9H8ClN3S2 — CID 14472449

IUPAC5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione
SMILESCn1nc(Nc2ccc(Cl)cc2)sc1=S
InChIInChI=1S/C9H8ClN3S2/c1-13-9(14)15-8(12-13)11-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,11,12)
InChIKeyQYXWGQHUWHKXQJ-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.61
Rot. Bonds2

About 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione

5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione (PubChem CID 14472449) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione
PubChem CID14472449
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Name5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione
SMILESCn1nc(Nc2ccc(Cl)cc2)sc1=S
InChIInChI=1S/C9H8ClN3S2/c1-13-9(14)15-8(12-13)11-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,11,12)
InChIKeyQYXWGQHUWHKXQJ-UHFFFAOYSA-N
XLogP3.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
5-(4-Chloroanilino)-1,3,4-thiadiazole-2(3H)-thione
CID 2730993
5-[(3-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 4962085
5-[(2-Chlorophenyl)amino]-1,3,4-thiadiazole-2-thiol
CID 696247
Methyl N-(4-chlorophenyl)carbamodithioate
CID 2799331
propan-2-yl N-(4-chlorophenyl)-N'-ethylcarbamimidothioate
CID 44574696
Carbanilic acid, p-chlorodithio-, ethyl ester
CID 3032345
3-(4-Chlorophenyl)-4-methyl-1,3-thiazolin-2-imine
CID 1537483
methyl N-(4-chlorophenyl)-N'-methylcarbamimidothioate
CID 44390382
methyl N-(2-chlorophenyl)-N'-methylcarbamimidothioate
CID 44390413
2-(4-chlorophenyl)-5,5-dimethyl-3-methylsulfanyl-1H-1,2,4-triazole
CID 134144885
N-(4-chlorophenyl)-N'-[(dimethylamino)methylene]thiourea
CID 9581725

Frequently Asked Questions

What is the IUPAC name of 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione (CID 14472449) is 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione is Cn1nc(Nc2ccc(Cl)cc2)sc1=S.
What is the InChIKey of 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione?
The InChIKey is QYXWGQHUWHKXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c1-13-9(14)15-8(12-13)11-7-4-2-6(10)3-5-7/h2-5H,1H3,(H,11,12).
What are the key properties of 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione?
5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione has a molecular weight of 257.77 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chloroanilino)-3-methyl-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 14472449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).