3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium

C19H25BrN3S+ — CID 3702221

IUPAC3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C19H24BrN3S/c1-22(2)12-5-13-23-17-7-4-3-6-16(17)19(24)21-18(23)14-8-10-15(20)11-9-14/h8-11H,3-7,12-13H2,1-2H3/p+1
InChIKeyGBLABQBSNRGZJC-UHFFFAOYSA-O
MW407.40 g/mol
LogP3.46
Rot. Bonds5

About 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium

3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium (PubChem CID 3702221) has the molecular formula C19H25BrN3S+ and a molecular weight of 407.40 g/mol. Its IUPAC name is 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
PubChem CID3702221
Molecular FormulaC19H25BrN3S+
Molecular Weight407.40 g/mol
Exact Mass406.09
IUPAC Name3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium
SMILESC[NH+](C)CCCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C19H24BrN3S/c1-22(2)12-5-13-23-17-7-4-3-6-16(17)19(24)21-18(23)14-8-10-15(20)11-9-14/h8-11H,3-7,12-13H2,1-2H3/p+1
InChIKeyGBLABQBSNRGZJC-UHFFFAOYSA-O
XLogP3.46
TPSA22.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propanoic acid
CID 19257159
2-phenyl-1-(3-phenylpropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 992621
2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 3983081
2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 19257155
2-(4-methoxyphenyl)-1-(pyridin-4-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 23917722
1-hexyl-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2140179
1-(4-methylphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 4569077
2-phenyl-1-(pyridin-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine-4-thione
CID 940591
1-(2-hydroxyethyl)-2-(3-nitrophenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2140164
1-(1H-benzimidazol-2-ylmethyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2382016
2-(3-methylphenyl)-1-(oxolan-2-ylmethyl)-5,6,7,8-tetrahydroquinazoline-4-thione
CID 2974227
1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 7428311

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The IUPAC name of 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium (CID 3702221) is 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium.
What is the SMILES notation for 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The canonical SMILES for 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium is C[NH+](C)CCCn1c(-c2ccc(Br)cc2)nc(=S)c2c1CCCC2.
What is the InChIKey of 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
The InChIKey is GBLABQBSNRGZJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H24BrN3S/c1-22(2)12-5-13-23-17-7-4-3-6-16(17)19(24)21-18(23)14-8-10-15(20)11-9-14/h8-11H,3-7,12-13H2,1-2H3/p+1.
What are the key properties of 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium?
3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium has a molecular weight of 407.40 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromophenyl)-4-sulfanylidene-5,6,7,8-tetrahydroquinazolin-1-yl]propyl-dimethylazanium is sourced from PubChem (CID 3702221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).