N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline

C13H17N3OS — CID 103087303

IUPACN-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline
SMILESCSCCCCNc1ccc(-c2nnco2)cc1
InChIInChI=1S/C13H17N3OS/c1-18-9-3-2-8-14-12-6-4-11(5-7-12)13-16-15-10-17-13/h4-7,10,14H,2-3,8-9H2,1H3
InChIKeyQIMXULQHXVDEAP-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.29
Rot. Bonds7

About N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline

N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline (PubChem CID 103087303) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline.

Molecular Properties

Compound NameN-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline
PubChem CID103087303
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC NameN-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline
SMILESCSCCCCNc1ccc(-c2nnco2)cc1
InChIInChI=1S/C13H17N3OS/c1-18-9-3-2-8-14-12-6-4-11(5-7-12)13-16-15-10-17-13/h4-7,10,14H,2-3,8-9H2,1H3
InChIKeyQIMXULQHXVDEAP-UHFFFAOYSA-N
XLogP3.29
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline?
The IUPAC name of N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline (CID 103087303) is N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline.
What is the SMILES notation for N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline?
The canonical SMILES for N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline is CSCCCCNc1ccc(-c2nnco2)cc1.
What is the InChIKey of N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline?
The InChIKey is QIMXULQHXVDEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-18-9-3-2-8-14-12-6-4-11(5-7-12)13-16-15-10-17-13/h4-7,10,14H,2-3,8-9H2,1H3.
What are the key properties of N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline?
N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline has a molecular weight of 263.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylbutyl)-4-(1,3,4-oxadiazol-2-yl)aniline is sourced from PubChem (CID 103087303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).