4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine

C16H16N4S — CID 64588910

IUPAC4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NC3CCCc4sccc43)c2c1
InChIInChI=1S/C16H16N4S/c17-10-4-5-13-12(8-10)16(19-9-18-13)20-14-2-1-3-15-11(14)6-7-21-15/h4-9,14H,1-3,17H2,(H,18,19,20)
InChIKeyVQANQPRAWSNVKL-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.76
Rot. Bonds2

About 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine

4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine (PubChem CID 64588910) has the molecular formula C16H16N4S and a molecular weight of 296.40 g/mol. Its IUPAC name is 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine
PubChem CID64588910
Molecular FormulaC16H16N4S
Molecular Weight296.40 g/mol
Exact Mass296.11
IUPAC Name4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(NC3CCCc4sccc43)c2c1
InChIInChI=1S/C16H16N4S/c17-10-4-5-13-12(8-10)16(19-9-18-13)20-14-2-1-3-15-11(14)6-7-21-15/h4-9,14H,1-3,17H2,(H,18,19,20)
InChIKeyVQANQPRAWSNVKL-UHFFFAOYSA-N
XLogP3.76
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
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 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine?
The IUPAC name of 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine (CID 64588910) is 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine?
The canonical SMILES for 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine is Nc1ccc2ncnc(NC3CCCc4sccc43)c2c1.
What is the InChIKey of 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine?
The InChIKey is VQANQPRAWSNVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S/c17-10-4-5-13-12(8-10)16(19-9-18-13)20-14-2-1-3-15-11(14)6-7-21-15/h4-9,14H,1-3,17H2,(H,18,19,20).
What are the key properties of 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine?
4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine has a molecular weight of 296.40 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)quinazoline-4,6-diamine is sourced from PubChem (CID 64588910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).