3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione

C16H15N5S2 — CID 57098572

IUPAC3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
SMILESCCn1c(=S)[nH]c2cc3c(NCc4cccs4)ncnc3cc21
InChIInChI=1S/C16H15N5S2/c1-2-21-14-7-12-11(6-13(14)20-16(21)22)15(19-9-18-12)17-8-10-4-3-5-23-10/h3-7,9H,2,8H2,1H3,(H,20,22)(H,17,18,19)
InChIKeyQNEOXWKBIVATDY-UHFFFAOYSA-N
MW341.47 g/mol
LogP4.34
Rot. Bonds4

About 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione

3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione (PubChem CID 57098572) has the molecular formula C16H15N5S2 and a molecular weight of 341.47 g/mol. Its IUPAC name is 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione.

Molecular Properties

Compound Name3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
PubChem CID57098572
Molecular FormulaC16H15N5S2
Molecular Weight341.47 g/mol
Exact Mass341.08
IUPAC Name3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione
SMILESCCn1c(=S)[nH]c2cc3c(NCc4cccs4)ncnc3cc21
InChIInChI=1S/C16H15N5S2/c1-2-21-14-7-12-11(6-13(14)20-16(21)22)15(19-9-18-12)17-8-10-4-3-5-23-10/h3-7,9H,2,8H2,1H3,(H,20,22)(H,17,18,19)
InChIKeyQNEOXWKBIVATDY-UHFFFAOYSA-N
XLogP4.34
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione?
The IUPAC name of 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione (CID 57098572) is 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione.
What is the SMILES notation for 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione?
The canonical SMILES for 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione is CCn1c(=S)[nH]c2cc3c(NCc4cccs4)ncnc3cc21.
What is the InChIKey of 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione?
The InChIKey is QNEOXWKBIVATDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5S2/c1-2-21-14-7-12-11(6-13(14)20-16(21)22)15(19-9-18-12)17-8-10-4-3-5-23-10/h3-7,9H,2,8H2,1H3,(H,20,22)(H,17,18,19).
What are the key properties of 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione?
3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione has a molecular weight of 341.47 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-(thiophen-2-ylmethylamino)-1H-imidazo[4,5-g]quinazoline-2-thione is sourced from PubChem (CID 57098572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).