4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione

C21H18F2N2S — CID 3801862

IUPAC4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESFc1cccc(C=C2CCCC3=C2NC(=S)NC3c2cccc(F)c2)c1
InChIInChI=1S/C21H18F2N2S/c22-16-7-1-4-13(11-16)10-14-6-3-9-18-19(14)24-21(26)25-20(18)15-5-2-8-17(23)12-15/h1-2,4-5,7-8,10-12,20H,3,6,9H2,(H2,24,25,26)
InChIKeyVSFDQQLOLZOVPE-UHFFFAOYSA-N
MW368.45 g/mol
LogP5.01
Rot. Bonds2

About 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione

4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 3801862) has the molecular formula C21H18F2N2S and a molecular weight of 368.45 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID3801862
Molecular FormulaC21H18F2N2S
Molecular Weight368.45 g/mol
Exact Mass368.12
IUPAC Name4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESFc1cccc(C=C2CCCC3=C2NC(=S)NC3c2cccc(F)c2)c1
InChIInChI=1S/C21H18F2N2S/c22-16-7-1-4-13(11-16)10-14-6-3-9-18-19(14)24-21(26)25-20(18)15-5-2-8-17(23)12-15/h1-2,4-5,7-8,10-12,20H,3,6,9H2,(H2,24,25,26)
InChIKeyVSFDQQLOLZOVPE-UHFFFAOYSA-N
XLogP5.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-8-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 3776369
(4S,8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 980448
(4S)-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 6959491
4-(1,3-benzodioxol-5-yl)-10-(1,3-benzodioxol-5-ylmethylidene)-1,3,4,5,6,7,8,9-octahydrocycloocta[d]pyrimidine-2-thione
CID 3271951
(4S,8Z)-4-(3-bromophenyl)-8-[(3-bromophenyl)methylidene]-1,3,4,5-tetrahydrothiopyrano[4,3-d]pyrimidine-2-thione
CID 92531589
(4R,8Z)-8-benzylidene-4-phenyl-1,3,4,5,6,7-hexahydroquinazolin-2-one
CID 2049954
(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 757024
(4R)-4-(3-fluorophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 6936422
(4S,8E)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidin-6-ium-2-thione
CID 7373434
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1215598
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 6526092
(8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 20833728

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 3801862) is 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is Fc1cccc(C=C2CCCC3=C2NC(=S)NC3c2cccc(F)c2)c1.
What is the InChIKey of 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is VSFDQQLOLZOVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2S/c22-16-7-1-4-13(11-16)10-14-6-3-9-18-19(14)24-21(26)25-20(18)15-5-2-8-17(23)12-15/h1-2,4-5,7-8,10-12,20H,3,6,9H2,(H2,24,25,26).
What are the key properties of 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 368.45 g/mol, XLogP of 5.01, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 3801862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).