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

C13H17N3S3 — CID 164576192

IUPACN-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SSCC(C)C)s2)cc1
InChIInChI=1S/C13H17N3S3/c1-9(2)8-17-19-13-16-15-12(18-13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyAMFFNANMANDULO-UHFFFAOYSA-N
MW311.50 g/mol
LogP4.99
Rot. Bonds6

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

N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine (PubChem CID 164576192) has the molecular formula C13H17N3S3 and a molecular weight of 311.50 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine
PubChem CID164576192
Molecular FormulaC13H17N3S3
Molecular Weight311.50 g/mol
Exact Mass311.06
IUPAC NameN-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine
SMILESCc1ccc(Nc2nnc(SSCC(C)C)s2)cc1
InChIInChI=1S/C13H17N3S3/c1-9(2)8-17-19-13-16-15-12(18-13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,15)
InChIKeyAMFFNANMANDULO-UHFFFAOYSA-N
XLogP4.99
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(5-((2-oxo-2-(p-tolylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 3251288
N-(4-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 6915253
1-(5-Propylsulfanyl-[1,3,4]thiadiazol-2-yl)-3-p-tolyl-urea
CID 1907238
N-cyclopropyl-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2105295
N5-(4-isopropylphenyl)-1,2,3,4-thiatriazol-5-amine
CID 2826651
N-(4-methylphenyl)-1,2,3,4-thiatriazol-5-amine
CID 738490

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine (CID 164576192) is N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine is Cc1ccc(Nc2nnc(SSCC(C)C)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is AMFFNANMANDULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S3/c1-9(2)8-17-19-13-16-15-12(18-13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3,(H,14,15).
What are the key properties of N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine?
N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 311.50 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-(2-methylpropyldisulfanyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 164576192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).