2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C21H19BrN2OS — CID 19257155

IUPAC2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1cccc(-n2c(-c3ccc(Br)cc3)nc(=S)c3c2CCCC3)c1
InChIInChI=1S/C21H19BrN2OS/c1-25-17-6-4-5-16(13-17)24-19-8-3-2-7-18(19)21(26)23-20(24)14-9-11-15(22)12-10-14/h4-6,9-13H,2-3,7-8H2,1H3
InChIKeyIPVPRQLOUAGDQZ-UHFFFAOYSA-N
MW427.37 g/mol
LogP5.92
Rot. Bonds3

About 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione

2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 19257155) has the molecular formula C21H19BrN2OS and a molecular weight of 427.37 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID19257155
Molecular FormulaC21H19BrN2OS
Molecular Weight427.37 g/mol
Exact Mass426.04
IUPAC Name2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCOc1cccc(-n2c(-c3ccc(Br)cc3)nc(=S)c3c2CCCC3)c1
InChIInChI=1S/C21H19BrN2OS/c1-25-17-6-4-5-16(13-17)24-19-8-3-2-7-18(19)21(26)23-20(24)14-9-11-15(22)12-10-14/h4-6,9-13H,2-3,7-8H2,1H3
InChIKeyIPVPRQLOUAGDQZ-UHFFFAOYSA-N
XLogP5.92
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.37
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 19257155) is 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is COc1cccc(-n2c(-c3ccc(Br)cc3)nc(=S)c3c2CCCC3)c1.
What is the InChIKey of 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is IPVPRQLOUAGDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2OS/c1-25-17-6-4-5-16(13-17)24-19-8-3-2-7-18(19)21(26)23-20(24)14-9-11-15(22)12-10-14/h4-6,9-13H,2-3,7-8H2,1H3.
What are the key properties of 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 427.37 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(3-methoxyphenyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 19257155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).