2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one

C16H15N3OS — CID 136713863

IUPAC2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESNCc1ccc(SCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H15N3OS/c17-9-11-5-7-12(8-6-11)21-10-15-18-14-4-2-1-3-13(14)16(20)19-15/h1-8H,9-10,17H2,(H,18,19,20)
InChIKeyRXJSCSUGYLKFBL-UHFFFAOYSA-N
MW297.38 g/mol
LogP2.67
Rot. Bonds4

About 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one

2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one (PubChem CID 136713863) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
PubChem CID136713863
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
SMILESNCc1ccc(SCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H15N3OS/c17-9-11-5-7-12(8-6-11)21-10-15-18-14-4-2-1-3-13(14)16(20)19-15/h1-8H,9-10,17H2,(H,18,19,20)
InChIKeyRXJSCSUGYLKFBL-UHFFFAOYSA-N
XLogP2.67
TPSA71.77 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 ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one 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

4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
2-(aminomethyl)-3H-quinazolin-4-one;dihydrochloride
CID 137032189
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[(4-chlorophenyl)methylsulfanylmethyl]-3H-quinazolin-4-one
CID 135729485
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
2-[(4-bromophenyl)methyl]-3H-quinazolin-4-one
CID 137240406
2-[[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135467291
(4-oxo-3H-quinazolin-2-yl)methyl N'-phenylcarbamimidothioate
CID 135729671
N-benzyl-2-(4-chlorophenyl)sulfanyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135738118
3-[(4-chlorophenyl)sulfanylmethyl]-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135697663
2-[(2-methyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 167961936

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one (CID 136713863) is 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one is NCc1ccc(SCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one?
The InChIKey is RXJSCSUGYLKFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c17-9-11-5-7-12(8-6-11)21-10-15-18-14-4-2-1-3-13(14)16(20)19-15/h1-8H,9-10,17H2,(H,18,19,20).
What are the key properties of 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one?
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one has a molecular weight of 297.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136713863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).