2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine

C11H13N3OS — CID 103062414

IUPAC2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NC3CCSC3)nc2c1
InChIInChI=1S/C11H13N3OS/c12-7-1-2-10-9(5-7)14-11(15-10)13-8-3-4-16-6-8/h1-2,5,8H,3-4,6,12H2,(H,13,14)
InChIKeyQQHAROSTTTXOBH-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.33
Rot. Bonds2

About 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine

2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine (PubChem CID 103062414) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine
PubChem CID103062414
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine
SMILESNc1ccc2oc(NC3CCSC3)nc2c1
InChIInChI=1S/C11H13N3OS/c12-7-1-2-10-9(5-7)14-11(15-10)13-8-3-4-16-6-8/h1-2,5,8H,3-4,6,12H2,(H,13,14)
InChIKeyQQHAROSTTTXOBH-UHFFFAOYSA-N
XLogP2.33
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-methylcyclohexyl)-1,3-benzoxazole-2,5-diamine
CID 79885447
2-N-(1,4-dithian-2-ylmethyl)-1,3-benzoxazole-2,5-diamine
CID 113489297
5-(4-aminophenyl)-N-cyclohexyl-1,3-benzoxazol-2-amine
CID 45279549
2-N-(2,3-dimethylcyclopentyl)-1,3-benzoxazole-2,5-diamine
CID 79890745
2-methyl-N-(thiolan-3-yl)-1,3-benzoxazol-5-amine
CID 43205250
2-N-(1-cyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79885238
2-N-(2,2-dicyclopropylethyl)-1,3-benzoxazole-2,5-diamine
CID 79890367
2-N-(1-cyclohexylethyl)-1,3-benzoxazole-2,5-diamine
CID 79891040
2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,3-benzoxazole-2,5-diamine
CID 79881384
2-N-[(3-methylcyclopentyl)methyl]-1,3-benzoxazole-2,5-diamine
CID 107411287
2-N-(2-cyclopentylethyl)-1,3-benzoxazole-2,5-diamine
CID 79884557
2-N-[(1-methylpiperidin-4-yl)methyl]-1,3-benzoxazole-2,5-diamine
CID 79890123

Frequently Asked Questions

What is the IUPAC name of 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine?
The IUPAC name of 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine (CID 103062414) is 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine.
What is the SMILES notation for 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine?
The canonical SMILES for 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine is Nc1ccc2oc(NC3CCSC3)nc2c1.
What is the InChIKey of 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine?
The InChIKey is QQHAROSTTTXOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c12-7-1-2-10-9(5-7)14-11(15-10)13-8-3-4-16-6-8/h1-2,5,8H,3-4,6,12H2,(H,13,14).
What are the key properties of 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine?
2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine has a molecular weight of 235.31 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(thiolan-3-yl)-1,3-benzoxazole-2,5-diamine is sourced from PubChem (CID 103062414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).