2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione

C20H26N2OS — CID 3983081

IUPAC2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCC(C)OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C20H26N2OS/c1-15(2)23-14-8-13-22-18-12-7-6-11-17(18)20(24)21-19(22)16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3
InChIKeyXKGKZRWWVIRUIJ-UHFFFAOYSA-N
MW342.51 g/mol
LogP4.97
Rot. Bonds6

About 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione

2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 3983081) has the molecular formula C20H26N2OS and a molecular weight of 342.51 g/mol. Its IUPAC name is 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID3983081
Molecular FormulaC20H26N2OS
Molecular Weight342.51 g/mol
Exact Mass342.18
IUPAC Name2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCC(C)OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C20H26N2OS/c1-15(2)23-14-8-13-22-18-12-7-6-11-17(18)20(24)21-19(22)16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3
InChIKeyXKGKZRWWVIRUIJ-UHFFFAOYSA-N
XLogP4.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.51
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione (CID 3983081) is 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione is CC(C)OCCCn1c(-c2ccccc2)nc(=S)c2c1CCCC2.
What is the InChIKey of 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is XKGKZRWWVIRUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS/c1-15(2)23-14-8-13-22-18-12-7-6-11-17(18)20(24)21-19(22)16-9-4-3-5-10-16/h3-5,9-10,15H,6-8,11-14H2,1-2H3.
What are the key properties of 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione?
2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 342.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-(3-propan-2-yloxypropyl)-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 3983081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).