2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one

C12H16N4OS — CID 135461936

IUPAC2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCCCSCc1cc(N)cc2c(=O)[nH]c(N)nc12
InChIInChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
InChIKeyRSKNEWMEOVQZII-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.73
Rot. Bonds4

About 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one

2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 135461936) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID135461936
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one
SMILESCCCSCc1cc(N)cc2c(=O)[nH]c(N)nc12
InChIInChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)
InChIKeyRSKNEWMEOVQZII-UHFFFAOYSA-N
XLogP1.73
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,6-diamino-8-(propylsulfanylmethyl)-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

2,6-Diaminoquinazolin-4-ol
CID 135413405
2,6-Diamino-8-(2-Dimethylaminoethylsulfanylmethyl)-3h-Quinazolin-4-One
CID 135445363
2-amino-8-methyl-4(1H)-quinazolinone
CID 135460982
2-(Prop-2-en-1-ylsulfanyl)-3,4-dihydroquinazolin-4-one
CID 135404691
4(3H)-Quinazolinone, 2-(ethylthio)-
CID 135435974
2-amino-6-methylquinazolin-4(3H)-one
CID 135474899
2-butan-2-ylsulfanyl-1H-quinazolin-4-one
CID 135435934
2,6-Diamino-8-phenylsulfanylmethyl-3H-quinazolin-4-one
CID 135499790
N-tert-butyl-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135455065
2-pentylsulfanyl-3H-quinazolin-4-one
CID 136122606
2-(isopropylthio)-4(1H)-quinazolinone
CID 135401613
2-(2-methylpropylsulfanyl)-3H-quinazolin-4-one
CID 135512370

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one (CID 135461936) is 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one is CCCSCc1cc(N)cc2c(=O)[nH]c(N)nc12.
What is the InChIKey of 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is RSKNEWMEOVQZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17).
What are the key properties of 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one?
2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 264.35 g/mol, XLogP of 1.73, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-8-(propylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 135461936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).