2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine

C12H15N3OS — CID 79890707

IUPAC2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine
SMILESCN(c1nc2c(N)cccc2o1)C1CCSC1
InChIInChI=1S/C12H15N3OS/c1-15(8-5-6-17-7-8)12-14-11-9(13)3-2-4-10(11)16-12/h2-4,8H,5-7,13H2,1H3
InChIKeyNIXBDVQRNHJKRE-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.35
Rot. Bonds2

About 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine

2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine (PubChem CID 79890707) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine
PubChem CID79890707
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine
SMILESCN(c1nc2c(N)cccc2o1)C1CCSC1
InChIInChI=1S/C12H15N3OS/c1-15(8-5-6-17-7-8)12-14-11-9(13)3-2-4-10(11)16-12/h2-4,8H,5-7,13H2,1H3
InChIKeyNIXBDVQRNHJKRE-UHFFFAOYSA-N
XLogP2.35
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine (CID 79890707) is 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine is CN(c1nc2c(N)cccc2o1)C1CCSC1.
What is the InChIKey of 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine?
The InChIKey is NIXBDVQRNHJKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-15(8-5-6-17-7-8)12-14-11-9(13)3-2-4-10(11)16-12/h2-4,8H,5-7,13H2,1H3.
What are the key properties of 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine?
2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine has a molecular weight of 249.34 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-2-N-(thiolan-3-yl)-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79890707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).