4-(benzylamino)-1H-quinazoline-2-thione

C15H13N3S — CID 3575141

IUPAC4-(benzylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCc2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C15H13N3S/c19-15-17-13-9-5-4-8-12(13)14(18-15)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,16,17,18,19)
InChIKeySBILQQZKPSMLGF-UHFFFAOYSA-N
MW267.36 g/mol
LogP3.90
Rot. Bonds3

About 4-(benzylamino)-1H-quinazoline-2-thione

4-(benzylamino)-1H-quinazoline-2-thione (PubChem CID 3575141) has the molecular formula C15H13N3S and a molecular weight of 267.36 g/mol. Its IUPAC name is 4-(benzylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(benzylamino)-1H-quinazoline-2-thione
PubChem CID3575141
Molecular FormulaC15H13N3S
Molecular Weight267.36 g/mol
Exact Mass267.08
IUPAC Name4-(benzylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCc2ccccc2)c2ccccc2[nH]1
InChIInChI=1S/C15H13N3S/c19-15-17-13-9-5-4-8-12(13)14(18-15)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,16,17,18,19)
InChIKeySBILQQZKPSMLGF-UHFFFAOYSA-N
XLogP3.90
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(benzylamino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(benzylamino)-1H-quinazoline-2-thione (CID 3575141) is 4-(benzylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(benzylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(benzylamino)-1H-quinazoline-2-thione is S=c1nc(NCc2ccccc2)c2ccccc2[nH]1.
What is the InChIKey of 4-(benzylamino)-1H-quinazoline-2-thione?
The InChIKey is SBILQQZKPSMLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3S/c19-15-17-13-9-5-4-8-12(13)14(18-15)16-10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,16,17,18,19).
What are the key properties of 4-(benzylamino)-1H-quinazoline-2-thione?
4-(benzylamino)-1H-quinazoline-2-thione has a molecular weight of 267.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 3575141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).