(4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione

C21H30N2O2S — CID 40541444

IUPAC(4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
SMILESCOc1ccccc1CN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@@]21O
InChIInChI=1S/C21H30N2O2S/c1-25-17-10-4-3-9-16(17)15-23-19(26)22-20(12-6-2-7-13-20)18-11-5-8-14-21(18,23)24/h3-4,9-10,18,24H,2,5-8,11-15H2,1H3,(H,22,26)/t18-,21-/m1/s1
InChIKeyLUHWLWQMBLLLGE-WIYYLYMNSA-N
MW374.55 g/mol
LogP3.97
Rot. Bonds3

About (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione

(4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione (PubChem CID 40541444) has the molecular formula C21H30N2O2S and a molecular weight of 374.55 g/mol. Its IUPAC name is (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name(4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
PubChem CID40541444
Molecular FormulaC21H30N2O2S
Molecular Weight374.55 g/mol
Exact Mass374.20
IUPAC Name(4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
SMILESCOc1ccccc1CN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@@]21O
InChIInChI=1S/C21H30N2O2S/c1-25-17-10-4-3-9-16(17)15-23-19(26)22-20(12-6-2-7-13-20)18-11-5-8-14-21(18,23)24/h3-4,9-10,18,24H,2,5-8,11-15H2,1H3,(H,22,26)/t18-,21-/m1/s1
InChIKeyLUHWLWQMBLLLGE-WIYYLYMNSA-N
XLogP3.97
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(4aS,8aR)-1-[(2,3-dimethoxyphenyl)methyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
CID 40541414
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
cyclopentyl-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398973
N-[(2-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331524
2-[[(2-methoxyphenyl)methylamino]methyl]-2-methylcyclohexan-1-ol
CID 111696243
1-[(2-methoxyphenyl)methyl]-2-methylcyclopentan-1-ol
CID 65050430
2-cyclopentyl-1-[4-[(2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 136519424
trans-(1R,2R)-1-N,2-N-bis[(2-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 71414214
1-[(2-methoxyphenyl)methyl]-2,2-dimethylcyclohexan-1-ol
CID 79852943
2-[(2-methoxyphenyl)methyl]-2,9-diazaspiro[5.5]undecane
CID 3233910
1-[1-[(2-methoxyphenyl)methyl]piperidin-2-yl]ethanone
CID 55257955
(1R,2S,6S,7S)-4-[(2-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6544546

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The IUPAC name of (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione (CID 40541444) is (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione.
What is the SMILES notation for (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The canonical SMILES for (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione is COc1ccccc1CN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@@]21O.
What is the InChIKey of (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The InChIKey is LUHWLWQMBLLLGE-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H30N2O2S/c1-25-17-10-4-3-9-16(17)15-23-19(26)22-20(12-6-2-7-13-20)18-11-5-8-14-21(18,23)24/h3-4,9-10,18,24H,2,5-8,11-15H2,1H3,(H,22,26)/t18-,21-/m1/s1.
What are the key properties of (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
(4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione has a molecular weight of 374.55 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione is sourced from PubChem (CID 40541444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).