2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine

C12H16N2OS — CID 107747829

IUPAC2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
SMILESCC(C)C(C)Sc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2OS/c1-7(2)8(3)16-12-14-10-5-4-9(13)6-11(10)15-12/h4-8H,13H2,1-3H3
InChIKeyNUYIJOGJMFSZAO-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.55
Rot. Bonds3

About 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine

2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine (PubChem CID 107747829) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
PubChem CID107747829
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
SMILESCC(C)C(C)Sc1nc2ccc(N)cc2o1
InChIInChI=1S/C12H16N2OS/c1-7(2)8(3)16-12-14-10-5-4-9(13)6-11(10)15-12/h4-8H,13H2,1-3H3
InChIKeyNUYIJOGJMFSZAO-UHFFFAOYSA-N
XLogP3.55
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(Benzoxazol-2-ylthio)-propan-2-one
CID 539510
2-(Methylthio)benzoxazole
CID 4178773
2-(1,3-Benzoxazol-2-ylsulfanyl)acetonitrile
CID 2819294
3-(1,3-benzoxazol-2-ylsulfanyl)-N-phenylpropanamide
CID 714637
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)thiourea
CID 1472997
2-(1,3-Benzoxazol-2-ylthio)butanoic acid
CID 2872676
N-(3-acetamidophenyl)-2-(1,3-benzoxazol-2-ylsulfanyl)acetamide
CID 714645
2-(1,3-Benzoxazol-2-ylsulfanyl)ethanamine
CID 434526
1-[(1,3-Benzoxazol-2-ylsulfanyl)acetyl]piperidine-4-carboxamide
CID 752302
2,2,2-trifluoro-N-(2-methyl-1,3-benzoxazol-6-yl)acetamide
CID 1473012
6-[[6-(dimethylamino)-1,3-benzoxazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]hexanamide
CID 54446128
2-(1,3-Benzoxazol-2-ylsulfanyl)-N-cyclopentylacetamide
CID 597008

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine (CID 107747829) is 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine is CC(C)C(C)Sc1nc2ccc(N)cc2o1.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine?
The InChIKey is NUYIJOGJMFSZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-7(2)8(3)16-12-14-10-5-4-9(13)6-11(10)15-12/h4-8H,13H2,1-3H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine?
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine has a molecular weight of 236.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine is sourced from PubChem (CID 107747829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).