2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione

C19H14N2OS — CID 860210

IUPAC2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione
SMILESCOc1ccc(-c2nc(=S)c3ccc4ccccc4c3[nH]2)cc1
InChIInChI=1S/C19H14N2OS/c1-22-14-9-6-13(7-10-14)18-20-17-15-5-3-2-4-12(15)8-11-16(17)19(23)21-18/h2-11H,1H3,(H,20,21,23)
InChIKeySDYNRRUFNBIIIQ-UHFFFAOYSA-N
MW318.40 g/mol
LogP5.12
Rot. Bonds2

About 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione

2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione (PubChem CID 860210) has the molecular formula C19H14N2OS and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione
PubChem CID860210
Molecular FormulaC19H14N2OS
Molecular Weight318.40 g/mol
Exact Mass318.08
IUPAC Name2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione
SMILESCOc1ccc(-c2nc(=S)c3ccc4ccccc4c3[nH]2)cc1
InChIInChI=1S/C19H14N2OS/c1-22-14-9-6-13(7-10-14)18-20-17-15-5-3-2-4-12(15)8-11-16(17)19(23)21-18/h2-11H,1H3,(H,20,21,23)
InChIKeySDYNRRUFNBIIIQ-UHFFFAOYSA-N
XLogP5.12
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.40
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-1H-perimidine
CID 801625
Benzo[cd]indol-2-yl-(2-methoxy-phenyl)-amine
CID 745299
2-(4-methoxyphenyl)-1H-perimidine
CID 3149395
2-(3-methoxyphenyl)-1H-perimidine
CID 801496
Perimidine, 2-(3,4-dimethoxyphenyl)-
CID 3047485
N-(3-methoxyphenyl)-2-benzo[cd]indolamine
CID 745301
N-(4-methoxyphenyl)benzo[cd]indol-2-amine
CID 759535
2-(4-methoxyphenyl)-1H-quinazoline-4-thione
CID 4738209
Perimidine, 2-(p-methoxyphenyl)-1-methyl-
CID 3042258
1,3-Bis(2-methoxyphenyl)-1,2-dihydrobenzo[f]quinazoline
CID 3118877
2-[4-(trifluoromethoxy)phenyl]-1H-perimidine
CID 12945438
2-(p-TRIFLUOROMETHOXYPHENYL)-1H-PERIMIDINE HYDROFLUORIDE
CID 12945439

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione?
The IUPAC name of 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione (CID 860210) is 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione.
What is the SMILES notation for 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione?
The canonical SMILES for 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione is COc1ccc(-c2nc(=S)c3ccc4ccccc4c3[nH]2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione?
The InChIKey is SDYNRRUFNBIIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2OS/c1-22-14-9-6-13(7-10-14)18-20-17-15-5-3-2-4-12(15)8-11-16(17)19(23)21-18/h2-11H,1H3,(H,20,21,23).
What are the key properties of 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione?
2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione has a molecular weight of 318.40 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1H-benzo[h]quinazoline-4-thione is sourced from PubChem (CID 860210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).