2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine

C12H14N2OS — CID 43205250

IUPAC2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NC3CCSC3)ccc2o1
InChIInChI=1S/C12H14N2OS/c1-8-13-11-6-9(2-3-12(11)15-8)14-10-4-5-16-7-10/h2-3,6,10,14H,4-5,7H2,1H3
InChIKeyXCPIQOOIJXLIQV-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.05
Rot. Bonds2

About 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine

2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine (PubChem CID 43205250) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine
PubChem CID43205250
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC Name2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NC3CCSC3)ccc2o1
InChIInChI=1S/C12H14N2OS/c1-8-13-11-6-9(2-3-12(11)15-8)14-10-4-5-16-7-10/h2-3,6,10,14H,4-5,7H2,1H3
InChIKeyXCPIQOOIJXLIQV-UHFFFAOYSA-N
XLogP3.05
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-2-methyl-1,3-benzoxazol-5-amine
CID 28675875
4-N-(2-methyl-1,3-benzoxazol-5-yl)cyclohexane-1,4-diamine
CID 79724752
2-methyl-N-(3-methylcyclopentyl)-1,3-benzoxazol-5-amine
CID 64500181
N-(3,4-dimethylcyclohexyl)-2-methyl-1,3-benzoxazol-5-amine
CID 64732967
2-(methoxymethyl)-N-(thian-3-yl)-1,3-benzoxazol-5-amine
CID 86787639
N-cyclopropyl-2-methyl-1,3-benzoxazol-6-amine
CID 83483514
2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine
CID 103062414
2-methyl-N-[3-(2-methylpropyl)cyclohexyl]-1,3-benzoxazol-5-amine
CID 107427997
N-(2-methoxycyclohexyl)-2-methyl-1,3-benzoxazol-5-amine
CID 43769788
N-(3-bromo-4-methylphenyl)thiolan-3-amine
CID 63333574
N-(5,5-dimethylthian-3-yl)-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 79953807
N-cyclopropyl-2-propan-2-yl-1,3-benzoxazol-5-amine
CID 103439136

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine?
The IUPAC name of 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine (CID 43205250) is 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine is Cc1nc2cc(NC3CCSC3)ccc2o1.
What is the InChIKey of 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine?
The InChIKey is XCPIQOOIJXLIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c1-8-13-11-6-9(2-3-12(11)15-8)14-10-4-5-16-7-10/h2-3,6,10,14H,4-5,7H2,1H3.
What are the key properties of 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine?
2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine has a molecular weight of 234.32 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine is sourced from PubChem (CID 43205250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).