4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

C13H17N3OS — CID 79140869

IUPAC4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCc1nc(C(C)C)no1
InChIInChI=1S/C13H17N3OS/c1-8(2)13-15-12(17-16-13)7-18-11-6-10(14)5-4-9(11)3/h4-6,8H,7,14H2,1-3H3
InChIKeyWIRKFAKKIGRRRL-UHFFFAOYSA-N
MW263.37 g/mol
LogP3.38
Rot. Bonds4

About 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline

4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79140869) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79140869
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCc1ccc(N)cc1SCc1nc(C(C)C)no1
InChIInChI=1S/C13H17N3OS/c1-8(2)13-15-12(17-16-13)7-18-11-6-10(14)5-4-9(11)3/h4-6,8H,7,14H2,1-3H3
InChIKeyWIRKFAKKIGRRRL-UHFFFAOYSA-N
XLogP3.38
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79140869) is 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is Cc1ccc(N)cc1SCc1nc(C(C)C)no1.
What is the InChIKey of 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is WIRKFAKKIGRRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8(2)13-15-12(17-16-13)7-18-11-6-10(14)5-4-9(11)3/h4-6,8H,7,14H2,1-3H3.
What are the key properties of 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 263.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79140869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).