2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine

C15H14N2OS — CID 79883047

IUPAC2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine
SMILESCc1cccc(CSc2nc3c(N)cccc3o2)c1
InChIInChI=1S/C15H14N2OS/c1-10-4-2-5-11(8-10)9-19-15-17-14-12(16)6-3-7-13(14)18-15/h2-8H,9,16H2,1H3
InChIKeySKBSEZMZMWCRFP-UHFFFAOYSA-N
MW270.36 g/mol
LogP4.01
Rot. Bonds3

About 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine

2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine (PubChem CID 79883047) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine
PubChem CID79883047
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine
SMILESCc1cccc(CSc2nc3c(N)cccc3o2)c1
InChIInChI=1S/C15H14N2OS/c1-10-4-2-5-11(8-10)9-19-15-17-14-12(16)6-3-7-13(14)18-15/h2-8H,9,16H2,1H3
InChIKeySKBSEZMZMWCRFP-UHFFFAOYSA-N
XLogP4.01
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazole
CID 4299873
2-[2-(diethylamino)ethylsulfanyl]-1,3-benzoxazol-4-amine
CID 79881433
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-4-amine
CID 107747934
6-methyl-2-[(3-methylphenyl)methylsulfanyl]pyridin-3-amine
CID 81138237
6-[(3-methylphenyl)methylsulfanyl]pyridin-2-amine
CID 80652578
2-butan-2-ylsulfanyl-1,3-benzoxazol-4-amine
CID 79884155
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 7236992
3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-N-propan-2-ylbenzamide
CID 811225
2-[2-(3-methylphenyl)ethyl]-1,3-benzoxazol-7-amine
CID 28752287
1-[4-[3-[(4-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]benzoyl]piperazin-1-yl]ethanone
CID 5243267
2-N-methyl-2-N-[(4-methylphenyl)methyl]-1,3-benzoxazole-2,4-diamine
CID 79891140
2-chloro-4-[(3-methylphenyl)methylsulfanyl]pyrimidin-5-amine
CID 114044347

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine (CID 79883047) is 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine is Cc1cccc(CSc2nc3c(N)cccc3o2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine?
The InChIKey is SKBSEZMZMWCRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-10-4-2-5-11(8-10)9-19-15-17-14-12(16)6-3-7-13(14)18-15/h2-8H,9,16H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine?
2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine has a molecular weight of 270.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methylsulfanyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 79883047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).