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

C14H19N3OS — CID 79143230

IUPAC4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2noc(CC(C)C)n2)c1
InChIInChI=1S/C14H19N3OS/c1-9(2)6-14-16-13(17-18-14)8-19-12-7-10(3)4-5-11(12)15/h4-5,7,9H,6,8,15H2,1-3H3
InChIKeyKVIZWTCVGSKEMF-UHFFFAOYSA-N
MW277.39 g/mol
LogP3.45
Rot. Bonds5

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

4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (PubChem CID 79143230) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
PubChem CID79143230
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
SMILESCc1ccc(N)c(SCc2noc(CC(C)C)n2)c1
InChIInChI=1S/C14H19N3OS/c1-9(2)6-14-16-13(17-18-14)8-19-12-7-10(3)4-5-11(12)15/h4-5,7,9H,6,8,15H2,1-3H3
InChIKeyKVIZWTCVGSKEMF-UHFFFAOYSA-N
XLogP3.45
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79141159
3-bromo-4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 82841022
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79527905
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43304587
4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79126709
4-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79533353
5-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3-thiazol-2-amine
CID 43249999
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66087033

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The IUPAC name of 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline (CID 79143230) is 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline.
What is the SMILES notation for 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The canonical SMILES for 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is Cc1ccc(N)c(SCc2noc(CC(C)C)n2)c1.
What is the InChIKey of 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
The InChIKey is KVIZWTCVGSKEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-9(2)6-14-16-13(17-18-14)8-19-12-7-10(3)4-5-11(12)15/h4-5,7,9H,6,8,15H2,1-3H3.
What are the key properties of 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline?
4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline has a molecular weight of 277.39 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline is sourced from PubChem (CID 79143230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).