1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea

C23H18N4OS — CID 21232222

IUPAC1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea
SMILESO=c1c2ccccc2nc(/C=C/c2ccccc2)n1NC(=S)Nc1ccccc1
InChIInChI=1S/C23H18N4OS/c28-22-19-13-7-8-14-20(19)25-21(16-15-17-9-3-1-4-10-17)27(22)26-23(29)24-18-11-5-2-6-12-18/h1-16H,(H2,24,26,29)/b16-15+
InChIKeySYBVXIYVNVIMIU-FOCLMDBBSA-N
MW398.49 g/mol
LogP4.51
Rot. Bonds4

About 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea

1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea (PubChem CID 21232222) has the molecular formula C23H18N4OS and a molecular weight of 398.49 g/mol. Its IUPAC name is 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea
PubChem CID21232222
Molecular FormulaC23H18N4OS
Molecular Weight398.49 g/mol
Exact Mass398.12
IUPAC Name1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea
SMILESO=c1c2ccccc2nc(/C=C/c2ccccc2)n1NC(=S)Nc1ccccc1
InChIInChI=1S/C23H18N4OS/c28-22-19-13-7-8-14-20(19)25-21(16-15-17-9-3-1-4-10-17)27(22)26-23(29)24-18-11-5-2-6-12-18/h1-16H,(H2,24,26,29)/b16-15+
InChIKeySYBVXIYVNVIMIU-FOCLMDBBSA-N
XLogP4.51
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxyethyl)-2-(2-phenylethenyl)quinazolin-4-one
CID 71374590
3-(4-oxo-2-phenylquinazolin-3-yl)-N-(phenylcarbamothioyl)propanamide
CID 3055153
3-(4-oxoquinazolin-3-yl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 11440752
2-(2-phenylethenyl)-3-(2-phenylethyl)quinazolin-4-one
CID 2940266
4-[(4-bromophenyl)carbamothioylamino]-N-(4-oxo-2-phenylquinazolin-3-yl)benzamide
CID 10437995
1-(4-oxo-3H-quinazolin-2-yl)-3-phenylthiourea
CID 136646624
2-[2-[(E)-2-(3-bromophenyl)ethenyl]-4-oxoquinazolin-3-yl]-N-(4-chlorophenyl)acetamide
CID 172991854
N-[3-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-oxoquinazolin-3-yl]phenyl]-3-hydroxypropanamide
CID 78322441
ethane;fluoromethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 144698255
2-(2-phenylethenyl)-3-propoxyquinazolin-4-one
CID 58776627
2-[2-(3-hydroxyphenyl)ethenyl]-3-phenylquinazolin-4-one
CID 67228667
3-(4-methoxyphenyl)-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5336410

Frequently Asked Questions

What is the IUPAC name of 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea?
The IUPAC name of 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea (CID 21232222) is 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea?
The canonical SMILES for 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea is O=c1c2ccccc2nc(/C=C/c2ccccc2)n1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea?
The InChIKey is SYBVXIYVNVIMIU-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H18N4OS/c28-22-19-13-7-8-14-20(19)25-21(16-15-17-9-3-1-4-10-17)27(22)26-23(29)24-18-11-5-2-6-12-18/h1-16H,(H2,24,26,29)/b16-15+.
What are the key properties of 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea?
1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea has a molecular weight of 398.49 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]-3-phenylthiourea is sourced from PubChem (CID 21232222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).