2-(4-bromophenyl)-1H-quinazoline-4-thione

C14H9BrN2S — CID 2118160

IUPAC2-(4-bromophenyl)-1H-quinazoline-4-thione
SMILESS=c1nc(-c2ccc(Br)cc2)[nH]c2ccccc12
InChIInChI=1S/C14H9BrN2S/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
InChIKeyMKWVNTQJXOEFFY-UHFFFAOYSA-N
MW317.21 g/mol
LogP4.72
Rot. Bonds1

About 2-(4-bromophenyl)-1H-quinazoline-4-thione

2-(4-bromophenyl)-1H-quinazoline-4-thione (PubChem CID 2118160) has the molecular formula C14H9BrN2S and a molecular weight of 317.21 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1H-quinazoline-4-thione.

Molecular Properties

Compound Name2-(4-bromophenyl)-1H-quinazoline-4-thione
PubChem CID2118160
Molecular FormulaC14H9BrN2S
Molecular Weight317.21 g/mol
Exact Mass315.97
IUPAC Name2-(4-bromophenyl)-1H-quinazoline-4-thione
SMILESS=c1nc(-c2ccc(Br)cc2)[nH]c2ccccc12
InChIInChI=1S/C14H9BrN2S/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18)
InChIKeyMKWVNTQJXOEFFY-UHFFFAOYSA-N
XLogP4.72
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.21
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Phenylquinazoline-4(1H)-thione
CID 838258
2-Benzyl-4-quinazolinethiol
CID 806173
2-Ethyl-3,4-dihydroquinazoline-4-thione
CID 1445344
6-Bromo-2-phenylquinazoline-4(3H)-thione
CID 921583
2-cyclohexyl-1H-quinazoline-4-thione
CID 1428869
2-(4'-Bromophenylamino)-3,4-dihydroquinoline
CID 2318144
2-Propylquinazoline-4(1H)-thione
CID 1085716
Benzenecarboximidamide, N-(4-bromophenyl)-N'-cyclohexyl-, monohydrochloride
CID 3043200
4-Anilinoquinazoline-2(1H)-thione
CID 866371
2-(4-fluorophenyl)-1H-quinazoline-4-thione
CID 13986949
4-Amino-6-(4-bromophenyl)-7-phenylpyrrolo[2,3-d][1,3]thiazine-2-thione
CID 90670225
2-(3-methylphenyl)-1H-quinazoline-4-thione
CID 177371471

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1H-quinazoline-4-thione?
The IUPAC name of 2-(4-bromophenyl)-1H-quinazoline-4-thione (CID 2118160) is 2-(4-bromophenyl)-1H-quinazoline-4-thione.
What is the SMILES notation for 2-(4-bromophenyl)-1H-quinazoline-4-thione?
The canonical SMILES for 2-(4-bromophenyl)-1H-quinazoline-4-thione is S=c1nc(-c2ccc(Br)cc2)[nH]c2ccccc12.
What is the InChIKey of 2-(4-bromophenyl)-1H-quinazoline-4-thione?
The InChIKey is MKWVNTQJXOEFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2S/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,(H,16,17,18).
What are the key properties of 2-(4-bromophenyl)-1H-quinazoline-4-thione?
2-(4-bromophenyl)-1H-quinazoline-4-thione has a molecular weight of 317.21 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1H-quinazoline-4-thione is sourced from PubChem (CID 2118160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).