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

C22H24N2OS — CID 2721820

IUPAC(4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCCCCOc1ccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C22H24N2OS/c1-2-3-14-25-17-11-8-16(9-12-17)20-19-13-10-15-6-4-5-7-18(15)21(19)24-22(26)23-20/h4-9,11-12,20H,2-3,10,13-14H2,1H3,(H2,23,24,26)/t20-/m1/s1
InChIKeyYBLQMVGOPFIXLJ-HXUWFJFHSA-N
MW364.51 g/mol
LogP4.74
Rot. Bonds5

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

(4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (PubChem CID 2721820) has the molecular formula C22H24N2OS and a molecular weight of 364.51 g/mol. Its IUPAC name is (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.

Molecular Properties

Compound Name(4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
PubChem CID2721820
Molecular FormulaC22H24N2OS
Molecular Weight364.51 g/mol
Exact Mass364.16
IUPAC Name(4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
SMILESCCCCOc1ccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)cc1
InChIInChI=1S/C22H24N2OS/c1-2-3-14-25-17-11-8-16(9-12-17)20-19-13-10-15-6-4-5-7-18(15)21(19)24-22(26)23-20/h4-9,11-12,20H,2-3,10,13-14H2,1H3,(H2,23,24,26)/t20-/m1/s1
InChIKeyYBLQMVGOPFIXLJ-HXUWFJFHSA-N
XLogP4.74
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-(4-ethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 706520
(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
2-pentoxy-9,10-dihydrophenanthrene
CID 143490734
(4R)-4-(3-fluorophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 6936422
(4S)-4-(3-iodophenyl)-9-methoxy-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1351885
4-(2-chloro-6-fluorophenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 3834083
ethyl (4S)-4-(4-butoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7299637

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The IUPAC name of (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione (CID 2721820) is (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione.
What is the SMILES notation for (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The canonical SMILES for (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is CCCCOc1ccc([C@H]2NC(=S)NC3=C2CCc2ccccc23)cc1.
What is the InChIKey of (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
The InChIKey is YBLQMVGOPFIXLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24N2OS/c1-2-3-14-25-17-11-8-16(9-12-17)20-19-13-10-15-6-4-5-7-18(15)21(19)24-22(26)23-20/h4-9,11-12,20H,2-3,10,13-14H2,1H3,(H2,23,24,26)/t20-/m1/s1.
What are the key properties of (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione?
(4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione has a molecular weight of 364.51 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-butoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione is sourced from PubChem (CID 2721820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).