(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

C20H20N2O2S — CID 1308221

IUPAC(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCOc1cccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)c1OC
InChIInChI=1S/C20H20N2O2S/c1-23-16-9-5-8-15(19(16)24-2)18-14-11-10-12-6-3-4-7-13(12)17(14)21-20(25)22-18/h3-9,18H,10-11H2,1-2H3,(H2,21,22,25)/t18-/m0/s1
InChIKeyRPHOKXJCTWZARJ-SFHVURJKSA-N
MW352.46 g/mol
LogP3.58
Rot. Bonds3

About (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione

(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 1308221) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID1308221
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCOc1cccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)c1OC
InChIInChI=1S/C20H20N2O2S/c1-23-16-9-5-8-15(19(16)24-2)18-14-11-10-12-6-3-4-7-13(12)17(14)21-20(25)22-18/h3-9,18H,10-11H2,1-2H3,(H2,21,22,25)/t18-/m0/s1
InChIKeyRPHOKXJCTWZARJ-SFHVURJKSA-N
XLogP3.58
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1242778
4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 3999302
(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 706520
(4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 2721820
(4S)-4-(4-chlorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 713351
4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 17324314
4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 3834083
4-(2-prop-2-enoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazolin-2-one
CID 23804541
ethyl 4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3101092
(4R)-4-(2-methoxyphenyl)-8-[(2-methoxyphenyl)methylidene]-1,3,4,5,6,7-hexahydroquinazoline-2-thione
CID 6979932
2-methoxyethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7959844
4-(2,3-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16583062

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 1308221) is (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is COc1cccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)c1OC.
What is the InChIKey of (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is RPHOKXJCTWZARJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-23-16-9-5-8-15(19(16)24-2)18-14-11-10-12-6-3-4-7-13(12)17(14)21-20(25)22-18/h3-9,18H,10-11H2,1-2H3,(H2,21,22,25)/t18-/m0/s1.
What are the key properties of (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 352.46 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 1308221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).