4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione

C16H13N3O2S — CID 3677186

IUPAC4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2[nH]1
InChIInChI=1S/C16H13N3O2S/c22-16-18-12-4-2-1-3-11(12)15(19-16)17-8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19,22)
InChIKeyMCGABXBLLKYEJX-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.63
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione

4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione (PubChem CID 3677186) has the molecular formula C16H13N3O2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione
PubChem CID3677186
Molecular FormulaC16H13N3O2S
Molecular Weight311.37 g/mol
Exact Mass311.07
IUPAC Name4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2[nH]1
InChIInChI=1S/C16H13N3O2S/c22-16-18-12-4-2-1-3-11(12)15(19-16)17-8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19,22)
InChIKeyMCGABXBLLKYEJX-UHFFFAOYSA-N
XLogP3.63
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione (CID 3677186) is 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione is S=c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2[nH]1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione?
The InChIKey is MCGABXBLLKYEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2S/c22-16-18-12-4-2-1-3-11(12)15(19-16)17-8-10-5-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19,22).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione?
4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione has a molecular weight of 311.37 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 3677186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).