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

C14H14N4OS — CID 61450921

IUPAC4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(N(Cc2cccs2)C2CC2)c2nonc12
InChIInChI=1S/C14H14N4OS/c15-11-5-6-12(14-13(11)16-19-17-14)18(9-3-4-9)8-10-2-1-7-20-10/h1-2,5-7,9H,3-4,8,15H2
InChIKeyLDXCFNHZMOIILI-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.04
Rot. Bonds4

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

4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (PubChem CID 61450921) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
PubChem CID61450921
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
SMILESNc1ccc(N(Cc2cccs2)C2CC2)c2nonc12
InChIInChI=1S/C14H14N4OS/c15-11-5-6-12(14-13(11)16-19-17-14)18(9-3-4-9)8-10-2-1-7-20-10/h1-2,5-7,9H,3-4,8,15H2
InChIKeyLDXCFNHZMOIILI-UHFFFAOYSA-N
XLogP3.04
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
4-amino-3-[cyclopropyl(thiophen-2-ylmethyl)amino]benzamide
CID 63356225
1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61451030
4-N-cyclopropyl-5-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-4,6-diamine
CID 80809461
2-(2-aminopropyl)-4-chloro-N-cyclopropyl-N-(thiophen-2-ylmethyl)aniline
CID 114861578
3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779246
5-N-cyclopropyl-5-N-(thiophen-2-ylmethyl)-1,2,4-thiadiazole-3,5-diamine
CID 66280123
2-(aminomethyl)-N-cyclopropyl-4-methyl-N-(thiophen-2-ylmethyl)aniline
CID 107926092
4-[(1R)-1-aminoethyl]-N-cyclopropyl-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 63368648
4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80808750
5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114890523
N-cyclopropyl-5,5-dimethyl-N-(thiophen-2-ylmethyl)-4,6-dihydro-1H-pyrimidin-2-amine
CID 114277193

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The IUPAC name of 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine (CID 61450921) is 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine.
What is the SMILES notation for 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The canonical SMILES for 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is Nc1ccc(N(Cc2cccs2)C2CC2)c2nonc12.
What is the InChIKey of 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
The InChIKey is LDXCFNHZMOIILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c15-11-5-6-12(14-13(11)16-19-17-14)18(9-3-4-9)8-10-2-1-7-20-10/h1-2,5-7,9H,3-4,8,15H2.
What are the key properties of 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine?
4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine has a molecular weight of 286.36 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine is sourced from PubChem (CID 61450921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).