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

C14H13BrN2O2S — CID 71717132

IUPAC(4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1[C@H](c1cc(O)ccc1Br)NC(=S)N2
InChIInChI=1S/C14H13BrN2O2S/c15-9-5-4-7(18)6-8(9)13-12-10(16-14(20)17-13)2-1-3-11(12)19/h4-6,13,18H,1-3H2,(H2,16,17,20)/t13-/m0/s1
InChIKeyXPDBCFPEFJIOLY-ZDUSSCGKSA-N
MW353.24 g/mol
LogP2.68
Rot. Bonds1

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

(4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 71717132) has the molecular formula C14H13BrN2O2S and a molecular weight of 353.24 g/mol. Its IUPAC name is (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name(4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID71717132
Molecular FormulaC14H13BrN2O2S
Molecular Weight353.24 g/mol
Exact Mass351.99
IUPAC Name(4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1[C@H](c1cc(O)ccc1Br)NC(=S)N2
InChIInChI=1S/C14H13BrN2O2S/c15-9-5-4-7(18)6-8(9)13-12-10(16-14(20)17-13)2-1-3-11(12)19/h4-6,13,18H,1-3H2,(H2,16,17,20)/t13-/m0/s1
InChIKeyXPDBCFPEFJIOLY-ZDUSSCGKSA-N
XLogP2.68
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.24
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one with MolForge

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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
(4R)-4-(3-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 757024
4-[4-[(4-bromophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529654
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529624
4-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529561
4-(3-methoxy-2-phenylmethoxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529470
9-(4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 704566
9-(3-bromo-4-hydroxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 1492652
4-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
CID 110529597
(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187952
4-(3,5-dibromo-2-hydroxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529172
4-(2-methylphenyl)-1,3,4,6,7,8-hexahydroquinazoline-2,5-dione
CID 4674621

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 71717132) is (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is O=C1CCCC2=C1[C@H](c1cc(O)ccc1Br)NC(=S)N2.
What is the InChIKey of (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is XPDBCFPEFJIOLY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H13BrN2O2S/c15-9-5-4-7(18)6-8(9)13-12-10(16-14(20)17-13)2-1-3-11(12)19/h4-6,13,18H,1-3H2,(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
(4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 353.24 g/mol, XLogP of 2.68, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-bromo-5-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 71717132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).