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

C22H20F2N2S — CID 7255933

IUPAC(4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESC[C@H]1CC2=C(NC(=S)N[C@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C22H20F2N2S/c1-13-10-15(12-14-6-2-4-8-18(14)23)20-17(11-13)21(26-22(27)25-20)16-7-3-5-9-19(16)24/h2-9,12-13,21H,10-11H2,1H3,(H2,25,26,27)/b15-12+/t13-,21+/m1/s1
InChIKeyPADDBNBWCSSZHO-YXYNZYKKSA-N
MW382.48 g/mol
LogP5.25
Rot. Bonds2

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

(4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (PubChem CID 7255933) has the molecular formula C22H20F2N2S and a molecular weight of 382.48 g/mol. Its IUPAC name is (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.

Molecular Properties

Compound Name(4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
PubChem CID7255933
Molecular FormulaC22H20F2N2S
Molecular Weight382.48 g/mol
Exact Mass382.13
IUPAC Name(4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
SMILESC[C@H]1CC2=C(NC(=S)N[C@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1
InChIInChI=1S/C22H20F2N2S/c1-13-10-15(12-14-6-2-4-8-18(14)23)20-17(11-13)21(26-22(27)25-20)16-7-3-5-9-19(16)24/h2-9,12-13,21H,10-11H2,1H3,(H2,25,26,27)/b15-12+/t13-,21+/m1/s1
InChIKeyPADDBNBWCSSZHO-YXYNZYKKSA-N
XLogP5.25
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.25
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

(8Z)-4-(4-fluorophenyl)-8-[(4-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 20833728
(7E)-4-(2-fluorophenyl)-7-[(2-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-cyclopenta[d]pyrimidin-2-one
CID 11290694
4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 3895375
(4R)-4-(2-fluorophenyl)-5,6-dimethyl-3,4-dihydro-1H-pyrimidine-2-thione
CID 677134
(4R)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 6979932
(8E)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydropyrido[4,3-d]pyrimidine-2-thione
CID 71658753
(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
CID 6474998
(4R,8E)-4-naphthalen-1-yl-8-(naphthalen-1-ylmethylidene)-6-propyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 2304582
(5E,9S)-9-(2-fluorophenyl)-5-[(2-fluorophenyl)methylidene]-6,7,8,9-tetrahydro-4H-tetrazolo[5,1-b]quinazoline
CID 2257302
methyl 4-(2-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4244990
methyl 2-[(4S)-4-(2-chlorophenyl)-6-(2-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-2-oxoacetate
CID 11936322
3-[(2-fluorophenyl)methylidene]-8-azabicyclo[3.2.1]octane;hydrochloride
CID 126844749

Frequently Asked Questions

What is the IUPAC name of (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The IUPAC name of (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione (CID 7255933) is (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione.
What is the SMILES notation for (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The canonical SMILES for (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is C[C@H]1CC2=C(NC(=S)N[C@H]2c2ccccc2F)/C(=C/c2ccccc2F)C1.
What is the InChIKey of (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
The InChIKey is PADDBNBWCSSZHO-YXYNZYKKSA-N. The full InChI is InChI=1S/C22H20F2N2S/c1-13-10-15(12-14-6-2-4-8-18(14)23)20-17(11-13)21(26-22(27)25-20)16-7-3-5-9-19(16)24/h2-9,12-13,21H,10-11H2,1H3,(H2,25,26,27)/b15-12+/t13-,21+/m1/s1.
What are the key properties of (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione?
(4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione has a molecular weight of 382.48 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R,8E)-4-(2-fluorophenyl)-8-[(2-fluorophenyl)methylidene]-6-methyl-1,3,4,5,6,7-hexahydroquinazoline-2-thione is sourced from PubChem (CID 7255933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).