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

C14H14N2O2S — CID 757000

IUPAC(4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1[C@H](c1cccc(O)c1)NC(=S)N2
InChIInChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1
InChIKeyBJTGVSGWTIUCSM-ZDUSSCGKSA-N
MW274.34 g/mol
LogP1.92
Rot. Bonds1

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

(4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (PubChem CID 757000) has the molecular formula C14H14N2O2S and a molecular weight of 274.34 g/mol. Its IUPAC name is (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.

Molecular Properties

Compound Name(4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
PubChem CID757000
Molecular FormulaC14H14N2O2S
Molecular Weight274.34 g/mol
Exact Mass274.08
IUPAC Name(4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
SMILESO=C1CCCC2=C1[C@H](c1cccc(O)c1)NC(=S)N2
InChIInChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1
InChIKeyBJTGVSGWTIUCSM-ZDUSSCGKSA-N
XLogP1.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The IUPAC name of (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one (CID 757000) is (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one.
What is the SMILES notation for (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The canonical SMILES for (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is O=C1CCCC2=C1[C@H](c1cccc(O)c1)NC(=S)N2.
What is the InChIKey of (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
The InChIKey is BJTGVSGWTIUCSM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H14N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,13,17H,2,5-6H2,(H2,15,16,19)/t13-/m0/s1.
What are the key properties of (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one?
(4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one has a molecular weight of 274.34 g/mol, XLogP of 1.92, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one is sourced from PubChem (CID 757000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).