5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine

C13H17N3S3 — CID 141480186

IUPAC5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCSSc1nnc(Nc2cccc(C)c2)s1
InChIInChI=1S/C13H17N3S3/c1-3-4-8-17-19-13-16-15-12(18-13)14-11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyNZGUVIKEBMFZFJ-UHFFFAOYSA-N
MW311.50 g/mol
LogP5.13
Rot. Bonds7

About 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine

5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine (PubChem CID 141480186) has the molecular formula C13H17N3S3 and a molecular weight of 311.50 g/mol. Its IUPAC name is 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
PubChem CID141480186
Molecular FormulaC13H17N3S3
Molecular Weight311.50 g/mol
Exact Mass311.06
IUPAC Name5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine
SMILESCCCCSSc1nnc(Nc2cccc(C)c2)s1
InChIInChI=1S/C13H17N3S3/c1-3-4-8-17-19-13-16-15-12(18-13)14-11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,14,15)
InChIKeyNZGUVIKEBMFZFJ-UHFFFAOYSA-N
XLogP5.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.50
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)thiourea
CID 155539332
1-(5-Ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)urea
CID 2476754
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]propanenitrile
CID 4881920
N-phenyl-5-(propan-2-ylthio)-1,3,4-thiadiazol-2-amine
CID 2114383
4-{[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}benzenecarbonitrile
CID 2088994
5-ethylsulfanyl-N-(4-methylphenyl)-1,3,4-thiadiazol-2-amine
CID 2468617
2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetonitrile
CID 2488470
N-(2-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 3977504
N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 6915253
N-cyclopropyl-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16248811
1-(5-Propylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-p-tolyl-urea
CID 1907238
1-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-3,3-dimethylbutan-2-one
CID 2088394

Frequently Asked Questions

What is the IUPAC name of 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine (CID 141480186) is 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine is CCCCSSc1nnc(Nc2cccc(C)c2)s1.
What is the InChIKey of 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NZGUVIKEBMFZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S3/c1-3-4-8-17-19-13-16-15-12(18-13)14-11-7-5-6-10(2)9-11/h5-7,9H,3-4,8H2,1-2H3,(H,14,15).
What are the key properties of 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine?
5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 311.50 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butyldisulfanyl)-N-(3-methylphenyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 141480186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).