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

C12H14ClN3OS — CID 79528473

IUPAC4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCC(C)c1noc(CSc2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H14ClN3OS/c1-7(2)12-15-11(17-16-12)6-18-10-5-8(13)3-4-9(10)14/h3-5,7H,6,14H2,1-2H3
InChIKeyCWUSUGGJHAKWGB-UHFFFAOYSA-N
MW283.78 g/mol
LogP3.72
Rot. Bonds4

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

4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (PubChem CID 79528473) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
PubChem CID79528473
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
SMILESCC(C)c1noc(CSc2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H14ClN3OS/c1-7(2)12-15-11(17-16-12)6-18-10-5-8(13)3-4-9(10)14/h3-5,7H,6,14H2,1-2H3
InChIKeyCWUSUGGJHAKWGB-UHFFFAOYSA-N
XLogP3.72
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 53.72
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

5-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43250867
4-chloro-2-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 79527905
4-methyl-3-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79140869
4-chloro-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylsulfanyl]aniline
CID 79527797
4-chloro-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]aniline
CID 79527782
5-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-1,3-thiazol-2-amine
CID 43250000
[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]phenyl]methanol
CID 113371993
4-chloro-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfanyl)aniline
CID 115332050
4-chloro-2-(furan-2-ylmethylsulfanyl)aniline
CID 79528052
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-ethoxyaniline
CID 79512737
methyl 5-[(2-amino-5-chlorophenyl)sulfanylmethyl]-3-methylfuran-2-carboxylate
CID 79528501
4-methyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 79126709

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The IUPAC name of 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline (CID 79528473) is 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is CC(C)c1noc(CSc2cc(Cl)ccc2N)n1.
What is the InChIKey of 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
The InChIKey is CWUSUGGJHAKWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-7(2)12-15-11(17-16-12)6-18-10-5-8(13)3-4-9(10)14/h3-5,7H,6,14H2,1-2H3.
What are the key properties of 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline?
4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline has a molecular weight of 283.78 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79528473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).