4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione

C13H15N3OS — CID 23827546

IUPAC4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCC2CCCO2)c2ccccc2[nH]1
InChIInChI=1S/C13H15N3OS/c18-13-15-11-6-2-1-5-10(11)12(16-13)14-8-9-4-3-7-17-9/h1-2,5-6,9H,3-4,7-8H2,(H2,14,15,16,18)
InChIKeyHGHGODASYFZUHM-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.88
Rot. Bonds3

About 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione

4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione (PubChem CID 23827546) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione.

Molecular Properties

Compound Name4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
PubChem CID23827546
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
SMILESS=c1nc(NCC2CCCO2)c2ccccc2[nH]1
InChIInChI=1S/C13H15N3OS/c18-13-15-11-6-2-1-5-10(11)12(16-13)14-8-9-4-3-7-17-9/h1-2,5-6,9H,3-4,7-8H2,(H2,14,15,16,18)
InChIKeyHGHGODASYFZUHM-UHFFFAOYSA-N
XLogP2.88
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(oxolan-2-ylmethylamino)-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

Related Compounds

6,7-dimethoxy-4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
CID 3243470
N-(oxolan-2-ylmethyl)-11H-indolo[3,2-c]quinolin-6-amine
CID 90670027
2-(2-fluorophenyl)-N-(oxolan-2-ylmethyl)quinazolin-4-amine
CID 2928261
2-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 715619
N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2546848
2-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 731357
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-amine
CID 8852996
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylquinazolin-4-amine
CID 3156007
2-morpholin-4-yl-N-(oxolan-2-ylmethyl)quinazolin-4-amine chloride
CID 53351083
4-[(4-methylcyclohexyl)amino]-1H-quinazoline-2-thione
CID 3469291
2-N-(2-fluorophenyl)-4-N-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-diamine
CID 705353
8-fluoro-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)quinazolin-4-amine
CID 110431777

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione?
The IUPAC name of 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione (CID 23827546) is 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione.
What is the SMILES notation for 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione?
The canonical SMILES for 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione is S=c1nc(NCC2CCCO2)c2ccccc2[nH]1.
What is the InChIKey of 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione?
The InChIKey is HGHGODASYFZUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c18-13-15-11-6-2-1-5-10(11)12(16-13)14-8-9-4-3-7-17-9/h1-2,5-6,9H,3-4,7-8H2,(H2,14,15,16,18).
What are the key properties of 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione?
4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione has a molecular weight of 261.35 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione is sourced from PubChem (CID 23827546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).