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

C20H20N2OS — CID 706520

IUPAC(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCCOc1ccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C20H20N2OS/c1-2-23-15-10-7-14(8-11-15)18-17-12-9-13-5-3-4-6-16(13)19(17)22-20(24)21-18/h3-8,10-11,18H,2,9,12H2,1H3,(H2,21,22,24)/t18-/m1/s1
InChIKeyPPFNPANBWYSGCR-GOSISDBHSA-N
MW336.46 g/mol
LogP3.96
Rot. Bonds3

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

(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 706520) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID706520
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCCOc1ccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C20H20N2OS/c1-2-23-15-10-7-14(8-11-15)18-17-12-9-13-5-3-4-6-16(13)19(17)22-20(24)21-18/h3-8,10-11,18H,2,9,12H2,1H3,(H2,21,22,24)/t18-/m1/s1
InChIKeyPPFNPANBWYSGCR-GOSISDBHSA-N
XLogP3.96
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.96
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

(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
(4S)-9-methoxy-4-(4-methoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1130076
(4R)-4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1242778
(4S)-4-[4-(dimethylamino)phenyl]-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 7045770
(4S)-4-(2,3-dimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1308221
4-(4-methoxy-3-nitrophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 3999302
(4R)-4-(3-iodophenyl)-8-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1351095
(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1351885
(4R)-4-(3-fluorophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 6936422
4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 3834083
1-(4-ethoxyphenyl)-2,3-dihydro-1H-isoindole
CID 65042203

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 706520) is (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is CCOc1ccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)cc1.
What is the InChIKey of (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is PPFNPANBWYSGCR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-2-23-15-10-7-14(8-11-15)18-17-12-9-13-5-3-4-6-16(13)19(17)22-20(24)21-18/h3-8,10-11,18H,2,9,12H2,1H3,(H2,21,22,24)/t18-/m1/s1.
What are the key properties of (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 336.46 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 706520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).