5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

C9H8ClN3S2 — CID 54367463

IUPAC5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESCc1ccc(Cl)cc1NSc1nncs1
InChIInChI=1S/C9H8ClN3S2/c1-6-2-3-7(10)4-8(6)13-15-9-12-11-5-14-9/h2-5,13H,1H3
InChIKeyUQTMBUQXZFLMOA-UHFFFAOYSA-N
MW257.77 g/mol
LogP3.62
Rot. Bonds3

About 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline

5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (PubChem CID 54367463) has the molecular formula C9H8ClN3S2 and a molecular weight of 257.77 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
PubChem CID54367463
Molecular FormulaC9H8ClN3S2
Molecular Weight257.77 g/mol
Exact Mass256.98
IUPAC Name5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline
SMILESCc1ccc(Cl)cc1NSc1nncs1
InChIInChI=1S/C9H8ClN3S2/c1-6-2-3-7(10)4-8(6)13-15-9-12-11-5-14-9/h2-5,13H,1H3
InChIKeyUQTMBUQXZFLMOA-UHFFFAOYSA-N
XLogP3.62
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 46622670
1-[4-chloro-2-(1,3,4-thiadiazol-2-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114864146
5-chloro-2-methyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62758474
N-(5-chloro-2-methylphenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 891795
N-(5-chloro-2-hydroxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 12639723
methyl N'-[(5-chloro-2-methylphenyl)carbamothioyl]carbamimidothioate
CID 2730434
1-amino-N-(5-chloro-2-methylphenyl)cyclopropane-1-carboxamide
CID 65465047
N,N'-bis(5-chloro-2-methylphenyl)propanediamide
CID 1340673
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1311263
N-(5-chloro-2-methylphenyl)thian-4-amine
CID 43511220
2-amino-N-(5-chloro-2-methylphenyl)-1,3-thiazole-4-carboxamide
CID 55116247
1-(5-chloro-2-methylphenyl)-3-methylthiourea
CID 2252731

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The IUPAC name of 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline (CID 54367463) is 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The canonical SMILES for 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is Cc1ccc(Cl)cc1NSc1nncs1.
What is the InChIKey of 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
The InChIKey is UQTMBUQXZFLMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3S2/c1-6-2-3-7(10)4-8(6)13-15-9-12-11-5-14-9/h2-5,13H,1H3.
What are the key properties of 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline?
5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline has a molecular weight of 257.77 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-(1,3,4-thiadiazol-2-ylsulfanyl)aniline is sourced from PubChem (CID 54367463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).