4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione

C16H15N3OS — CID 3469308

IUPAC4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione
SMILESCOc1cccc(CNc2nc(=S)[nH]c3ccccc23)c1
InChIInChI=1S/C16H15N3OS/c1-20-12-6-4-5-11(9-12)10-17-15-13-7-2-3-8-14(13)18-16(21)19-15/h2-9H,10H2,1H3,(H2,17,18,19,21)
InChIKeyLLXVFENTNAWDAE-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.91
Rot. Bonds4

About 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione

4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione (PubChem CID 3469308) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione
PubChem CID3469308
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione
SMILESCOc1cccc(CNc2nc(=S)[nH]c3ccccc23)c1
InChIInChI=1S/C16H15N3OS/c1-20-12-6-4-5-11(9-12)10-17-15-13-7-2-3-8-14(13)18-16(21)19-15/h2-9H,10H2,1H3,(H2,17,18,19,21)
InChIKeyLLXVFENTNAWDAE-UHFFFAOYSA-N
XLogP3.91
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione?
The IUPAC name of 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione (CID 3469308) is 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione.
What is the SMILES notation for 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione?
The canonical SMILES for 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione is COc1cccc(CNc2nc(=S)[nH]c3ccccc23)c1.
What is the InChIKey of 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione?
The InChIKey is LLXVFENTNAWDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-20-12-6-4-5-11(9-12)10-17-15-13-7-2-3-8-14(13)18-16(21)19-15/h2-9H,10H2,1H3,(H2,17,18,19,21).
What are the key properties of 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione?
4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione has a molecular weight of 297.38 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methoxyphenyl)methylamino]-1H-quinazoline-2-thione is sourced from PubChem (CID 3469308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).