1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

C18H22N2S — CID 7428311

IUPAC1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCC[C@H](C)n1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C18H22N2S/c1-3-13(2)20-16-12-8-7-11-15(16)18(21)19-17(20)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyKTUWEBLKDGEPFV-ZDUSSCGKSA-N
MW298.45 g/mol
LogP5.13
Rot. Bonds3

About 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione

1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (PubChem CID 7428311) has the molecular formula C18H22N2S and a molecular weight of 298.45 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
PubChem CID7428311
Molecular FormulaC18H22N2S
Molecular Weight298.45 g/mol
Exact Mass298.15
IUPAC Name1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
SMILESCC[C@H](C)n1c(-c2ccccc2)nc(=S)c2c1CCCC2
InChIInChI=1S/C18H22N2S/c1-3-13(2)20-16-12-8-7-11-15(16)18(21)19-17(20)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1
InChIKeyKTUWEBLKDGEPFV-ZDUSSCGKSA-N
XLogP5.13
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.45
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The IUPAC name of 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione (CID 7428311) is 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The canonical SMILES for 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is CC[C@H](C)n1c(-c2ccccc2)nc(=S)c2c1CCCC2.
What is the InChIKey of 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
The InChIKey is KTUWEBLKDGEPFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2S/c1-3-13(2)20-16-12-8-7-11-15(16)18(21)19-17(20)14-9-5-4-6-10-14/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione?
1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione has a molecular weight of 298.45 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione is sourced from PubChem (CID 7428311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).