4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline

C12H15N3S3 — CID 138454430

IUPAC4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline
SMILESCCCCSSc1nnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C12H15N3S3/c1-2-3-8-16-18-12-15-14-11(17-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8,13H2,1H3
InChIKeyRUYXEERYTLHKMC-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.33
Rot. Bonds6

About 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline

4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline (PubChem CID 138454430) has the molecular formula C12H15N3S3 and a molecular weight of 297.47 g/mol. Its IUPAC name is 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline.

Molecular Properties

Compound Name4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline
PubChem CID138454430
Molecular FormulaC12H15N3S3
Molecular Weight297.47 g/mol
Exact Mass297.04
IUPAC Name4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline
SMILESCCCCSSc1nnc(-c2ccc(N)cc2)s1
InChIInChI=1S/C12H15N3S3/c1-2-3-8-16-18-12-15-14-11(17-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8,13H2,1H3
InChIKeyRUYXEERYTLHKMC-UHFFFAOYSA-N
XLogP4.33
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Ethylsulfanylethylsulfanyl)-5-(3-nitrophenyl)-1,3,4-thiadiazole
CID 44448826
2-(2-Ethylsulfanylethylsulfanyl)-5-(4-nitrophenyl)-1,3,4-thiadiazole
CID 44448827
N-phenyl-1-(5-phenyl-1,3,4-thiadiazol-2-yl)methanesulfonamide
CID 46933658
N-(4-methylphenyl)-1-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]methanesulfonamide
CID 46933806
2-Methylsulfanyl-5-phenyl-1,3,4-thiadiazole
CID 13586968
2-(5-Methyl-1,3,4-thiadiazol-2-yl)aniline
CID 13107853
2-(5-Phenyl-1,3,4-thiadiazol-2-yl)aniline
CID 13107855
4,4'-(1,3,4-Thiadiazole-2,5-diyl)dianiline
CID 19360655
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[4-(sulfinatoamino)phenyl]-1,3,4-thiadiazole
CID 57218980
2-(4,4-Difluorobut-3-enylsulfanyl)-5-[2-(sulfonylamino)phenyl]-1,3,4-thiadiazole
CID 140974497
4-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]aniline
CID 153617679
4-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]aniline
CID 153617687

Frequently Asked Questions

What is the IUPAC name of 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline?
The IUPAC name of 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline (CID 138454430) is 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline.
What is the SMILES notation for 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline?
The canonical SMILES for 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline is CCCCSSc1nnc(-c2ccc(N)cc2)s1.
What is the InChIKey of 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline?
The InChIKey is RUYXEERYTLHKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S3/c1-2-3-8-16-18-12-15-14-11(17-12)9-4-6-10(13)7-5-9/h4-7H,2-3,8,13H2,1H3.
What are the key properties of 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline?
4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline has a molecular weight of 297.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(butyldisulfanyl)-1,3,4-thiadiazol-2-yl]aniline is sourced from PubChem (CID 138454430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).