4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine

C11H14N4OS — CID 80585168

IUPAC4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCC2CCCS2)c2nonc12
InChIInChI=1S/C11H14N4OS/c12-8-3-4-9(11-10(8)14-16-15-11)13-6-7-2-1-5-17-7/h3-4,7,13H,1-2,5-6,12H2
InChIKeyKUJQKEPMFDHLBW-UHFFFAOYSA-N
MW250.33 g/mol
LogP2.11
Rot. Bonds3

About 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine

4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 80585168) has the molecular formula C11H14N4OS and a molecular weight of 250.33 g/mol. Its IUPAC name is 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID80585168
Molecular FormulaC11H14N4OS
Molecular Weight250.33 g/mol
Exact Mass250.09
IUPAC Name4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(NCC2CCCS2)c2nonc12
InChIInChI=1S/C11H14N4OS/c12-8-3-4-9(11-10(8)14-16-15-11)13-6-7-2-1-5-17-7/h3-4,7,13H,1-2,5-6,12H2
InChIKeyKUJQKEPMFDHLBW-UHFFFAOYSA-N
XLogP2.11
TPSA76.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(2-bicyclo[2.2.1]heptanylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 63689593
4-N-(3-cyclopentylpropyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 106007188
3-amino-4-(thiolan-2-ylmethylamino)benzonitrile
CID 80585174
4-methyl-2-N-(thian-2-ylmethyl)benzene-1,2-diamine
CID 80595363
4-amino-3-(thiolan-2-ylmethylamino)benzamide
CID 80585007
4-N-[2-(1-methylpiperidin-4-yl)ethyl]-2,1,3-benzoxadiazole-4,7-diamine
CID 114515011
1-[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]-2-methylpropan-2-ol
CID 65103255
4-N-(3-methylbutyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 43518467
2-(difluoromethyl)-1-N-(thian-2-ylmethyl)benzene-1,4-diamine
CID 80594855
1-[[(7-amino-2,1,3-benzoxadiazol-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 65116944
3-amino-N-methyl-4-(thian-2-ylmethylamino)benzenesulfonamide
CID 80596361
4-amino-2-(thiolan-2-ylmethylamino)benzoic acid
CID 80585996

Frequently Asked Questions

What is the IUPAC name of 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 80585168) is 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(NCC2CCCS2)c2nonc12.
What is the InChIKey of 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is KUJQKEPMFDHLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4OS/c12-8-3-4-9(11-10(8)14-16-15-11)13-6-7-2-1-5-17-7/h3-4,7,13H,1-2,5-6,12H2.
What are the key properties of 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 250.33 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(thiolan-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 80585168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).