(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

C14H13FN2OS — CID 757024

IUPAC(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1[C@@H](c1cccc(F)c1)NC(=S)N2
InChIInChI=1S/C14H13FN2OS/c15-9-4-1-3-8(7-9)13-12-10(16-14(19)17-13)5-2-6-11(12)18/h1,3-4,7,13H,2,5-6H2,(H2,16,17,19)/t13-/m1/s1
InChIKeySFJHOXXVHQIZRC-CYBMUJFWSA-N
MW276.34 g/mol
LogP2.35
Rot. Bonds1

About (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one

(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 757024) has the molecular formula C14H13FN2OS and a molecular weight of 276.34 g/mol. Its IUPAC name is (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID757024
Molecular FormulaC14H13FN2OS
Molecular Weight276.34 g/mol
Exact Mass276.07
IUPAC Name(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1[C@@H](c1cccc(F)c1)NC(=S)N2
InChIInChI=1S/C14H13FN2OS/c15-9-4-1-3-8(7-9)13-12-10(16-14(19)17-13)5-2-6-11(12)18/h1,3-4,7,13H,2,5-6H2,(H2,16,17,19)/t13-/m1/s1
InChIKeySFJHOXXVHQIZRC-CYBMUJFWSA-N
XLogP2.35
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dibromo-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529662
4-(3-chlorophenyl)-7,7-dimethyl-2-sulfanylidene-3,4,6,8-tetrahydro-1H-quinazolin-5-one
CID 85296277
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2288515
(4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 71717132
4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 3801862
(9R)-9-(3-fluorophenyl)-6,8-dimethoxy-3,4,9,10-tetrahydro-2H-acridin-1-one
CID 27881721
9-(4-fluorophenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 23248494
4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529654
(6S)-6-(3-nitrophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 713102
(4R,7S)-4-(3-methoxyphenyl)-7-phenyl-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 53243323
4-(3-chloro-5-ethoxy-4-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529331
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529561

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 757024) is (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is O=C1CCCC2=C1[C@@H](c1cccc(F)c1)NC(=S)N2.
What is the InChIKey of (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is SFJHOXXVHQIZRC-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H13FN2OS/c15-9-4-1-3-8(7-9)13-12-10(16-14(19)17-13)5-2-6-11(12)18/h1,3-4,7,13H,2,5-6H2,(H2,16,17,19)/t13-/m1/s1.
What are the key properties of (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 276.34 g/mol, XLogP of 2.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 757024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).