3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione

C15H11BrN2S2 — CID 25020295

IUPAC3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione
SMILESCSc1nc2ccccc2c(=S)n1-c1ccccc1Br
InChIInChI=1S/C15H11BrN2S2/c1-20-15-17-12-8-4-2-6-10(12)14(19)18(15)13-9-5-3-7-11(13)16/h2-9H,1H3
InChIKeyRNVHZDIRMUSGEC-UHFFFAOYSA-N
MW363.31 g/mol
LogP5.24
Rot. Bonds2

About 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione

3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione (PubChem CID 25020295) has the molecular formula C15H11BrN2S2 and a molecular weight of 363.31 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione
PubChem CID25020295
Molecular FormulaC15H11BrN2S2
Molecular Weight363.31 g/mol
Exact Mass361.95
IUPAC Name3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione
SMILESCSc1nc2ccccc2c(=S)n1-c1ccccc1Br
InChIInChI=1S/C15H11BrN2S2/c1-20-15-17-12-8-4-2-6-10(12)14(19)18(15)13-9-5-3-7-11(13)16/h2-9H,1H3
InChIKeyRNVHZDIRMUSGEC-UHFFFAOYSA-N
XLogP5.24
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.31
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,6-Difluorophenyl)-2-methylsulfanylquinazoline-4-thione
CID 24905352
2-[2-(Diethylamino)ethylsulfanyl]-3-phenylquinazoline-4-thione
CID 6620633
3-(4-bromophenyl)-2-methylsulfanyl-4H-quinazoline bromide
CID 45109748
2-(Methylthio)-3-phenylquinazoline-4(3h)-thione
CID 25020236
2-Methylsulfanyl-3-(2,3,4-trifluorophenyl)quinazoline-4-thione
CID 25020294
N-(2-bromophenyl)-4H-3,1-benzothiazin-2-amine
CID 135032583
3-(2-Bromophenyl)-2-methylquinazoline-4-thione
CID 176515621
1-(2-Bromophenyl)quinoline-2-thione
CID 176515622
N-[(2E)-4-(4-bromophenyl)-3-phenyl-1,3-thiazol-2(3H)-ylidene]aniline
CID 1934758
(2E)-4-(4-Bromophenyl)-N,3-bis(4-methylphenyl)-2,3-dihydro-1,3-thiazol-2-imine
CID 3305573
2-(3-bromophenyl)-1-methyl-4(1H)-quinazolinethione
CID 85807609
2-methylsulfanyl-3-phenyl-5H-1,3-benzodiazepine-4-thione
CID 102166943

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione?
The IUPAC name of 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione (CID 25020295) is 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione.
What is the SMILES notation for 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione?
The canonical SMILES for 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione is CSc1nc2ccccc2c(=S)n1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione?
The InChIKey is RNVHZDIRMUSGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2S2/c1-20-15-17-12-8-4-2-6-10(12)14(19)18(15)13-9-5-3-7-11(13)16/h2-9H,1H3.
What are the key properties of 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione?
3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione has a molecular weight of 363.31 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2-methylsulfanylquinazoline-4-thione is sourced from PubChem (CID 25020295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).