5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione

C24H26N2S — CID 6612004

IUPAC5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione
SMILESCCCCC1(CC)Cc2ccccc2-c2[nH]c(-c3ccccc3)nc(=S)c21
InChIInChI=1S/C24H26N2S/c1-3-5-15-24(4-2)16-18-13-9-10-14-19(18)21-20(24)23(27)26-22(25-21)17-11-7-6-8-12-17/h6-14H,3-5,15-16H2,1-2H3,(H,25,26,27)
InChIKeyWLVDHPFCUYFJEI-UHFFFAOYSA-N
MW374.55 g/mol
LogP6.87
Rot. Bonds5

About 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione

5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione (PubChem CID 6612004) has the molecular formula C24H26N2S and a molecular weight of 374.55 g/mol. Its IUPAC name is 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione.

Molecular Properties

Compound Name5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione
PubChem CID6612004
Molecular FormulaC24H26N2S
Molecular Weight374.55 g/mol
Exact Mass374.18
IUPAC Name5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione
SMILESCCCCC1(CC)Cc2ccccc2-c2[nH]c(-c3ccccc3)nc(=S)c21
InChIInChI=1S/C24H26N2S/c1-3-5-15-24(4-2)16-18-13-9-10-14-19(18)21-20(24)23(27)26-22(25-21)17-11-7-6-8-12-17/h6-14H,3-5,15-16H2,1-2H3,(H,25,26,27)
InChIKeyWLVDHPFCUYFJEI-UHFFFAOYSA-N
XLogP6.87
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.55
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione?
The IUPAC name of 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione (CID 6612004) is 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione.
What is the SMILES notation for 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione?
The canonical SMILES for 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione is CCCCC1(CC)Cc2ccccc2-c2[nH]c(-c3ccccc3)nc(=S)c21.
What is the InChIKey of 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione?
The InChIKey is WLVDHPFCUYFJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2S/c1-3-5-15-24(4-2)16-18-13-9-10-14-19(18)21-20(24)23(27)26-22(25-21)17-11-7-6-8-12-17/h6-14H,3-5,15-16H2,1-2H3,(H,25,26,27).
What are the key properties of 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione?
5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione has a molecular weight of 374.55 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-ethyl-2-phenyl-1,6-dihydrobenzo[h]quinazoline-4-thione is sourced from PubChem (CID 6612004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).