(4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione

C22H32N2O3S — CID 40541414

IUPAC(4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
SMILESCOc1cccc(CN2C(=S)NC3(CCCCC3)[C@@H]3CCCC[C@@]32O)c1OC
InChIInChI=1S/C22H32N2O3S/c1-26-17-10-8-9-16(19(17)27-2)15-24-20(28)23-21(12-5-3-6-13-21)18-11-4-7-14-22(18,24)25/h8-10,18,25H,3-7,11-15H2,1-2H3,(H,23,28)/t18-,22+/m0/s1
InChIKeyHZRCILZMCHDUTH-PGRDOPGGSA-N
MW404.58 g/mol
LogP3.98
Rot. Bonds4

About (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione

(4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione (PubChem CID 40541414) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name(4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
PubChem CID40541414
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC Name(4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
SMILESCOc1cccc(CN2C(=S)NC3(CCCCC3)[C@@H]3CCCC[C@@]32O)c1OC
InChIInChI=1S/C22H32N2O3S/c1-26-17-10-8-9-16(19(17)27-2)15-24-20(28)23-21(12-5-3-6-13-21)18-11-4-7-14-22(18,24)25/h8-10,18,25H,3-7,11-15H2,1-2H3,(H,23,28)/t18-,22+/m0/s1
InChIKeyHZRCILZMCHDUTH-PGRDOPGGSA-N
XLogP3.98
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
CID 40541444
2-cyclohexyl-N-[(2,3-dimethoxyphenyl)methyl]acetamide
CID 46590599
(3S)-3-[(cycloheptylamino)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
CID 95205724
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
1-(2-cyclohexylethyl)-2,3-dimethoxybenzene
CID 140989777
(1R,2S,6S,7R)-4-[(2,3-dimethoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98452623
(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95730390
(5R)-7-[(2,3-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.5]decane
CID 95729851
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
trans-(1S,2S)-2-[(2,3-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 94414022
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 119281357
1-[[(2,3-dimethoxyphenyl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115525

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The IUPAC name of (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione (CID 40541414) is (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione.
What is the SMILES notation for (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The canonical SMILES for (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione is COc1cccc(CN2C(=S)NC3(CCCCC3)[C@@H]3CCCC[C@@]32O)c1OC.
What is the InChIKey of (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The InChIKey is HZRCILZMCHDUTH-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-26-17-10-8-9-16(19(17)27-2)15-24-20(28)23-21(12-5-3-6-13-21)18-11-4-7-14-22(18,24)25/h8-10,18,25H,3-7,11-15H2,1-2H3,(H,23,28)/t18-,22+/m0/s1.
What are the key properties of (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
(4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione has a molecular weight of 404.58 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione is sourced from PubChem (CID 40541414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).