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

C21H29FN2OS — CID 42570972

IUPAC(4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
SMILESO[C@]12CCCC[C@H]1C1(CCCCC1)NC(=S)N2CCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2OS/c22-17-9-7-16(8-10-17)11-15-24-19(26)23-20(12-3-1-4-13-20)18-6-2-5-14-21(18,24)25/h7-10,18,25H,1-6,11-15H2,(H,23,26)/t18-,21+/m0/s1
InChIKeyCMCSTRPAGBNPKS-GHTZIAJQSA-N
MW376.54 g/mol
LogP4.14
Rot. Bonds3

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

(4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione (PubChem CID 42570972) has the molecular formula C21H29FN2OS and a molecular weight of 376.54 g/mol. Its IUPAC name is (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name(4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
PubChem CID42570972
Molecular FormulaC21H29FN2OS
Molecular Weight376.54 g/mol
Exact Mass376.20
IUPAC Name(4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
SMILESO[C@]12CCCC[C@H]1C1(CCCCC1)NC(=S)N2CCc1ccc(F)cc1
InChIInChI=1S/C21H29FN2OS/c22-17-9-7-16(8-10-17)11-15-24-19(26)23-20(12-3-1-4-13-20)18-6-2-5-14-21(18,24)25/h7-10,18,25H,1-6,11-15H2,(H,23,26)/t18-,21+/m0/s1
InChIKeyCMCSTRPAGBNPKS-GHTZIAJQSA-N
XLogP4.14
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 40541444
3-[2-(4-fluorophenyl)ethyl]-2-sulfanylideneimidazolidin-4-one
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(6R)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
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(6S)-1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 794281
1-[(4-fluorophenyl)methyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 3115086
1-[2-(4-cyclohexylcyclohexyl)ethyl]-4-fluorobenzene
CID 57067777
N-cyclohexyl-3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 46632464
3-[[cyclopropyl-[(4-fluorophenyl)methyl]amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9285759
2-[2-(4-fluorophenyl)ethyl]thiazinane 1,1-dioxide
CID 82132335
4-[(4-fluorophenyl)methyl]-1-methylcyclohexan-1-ol
CID 141062889
N-(cyclopentylmethyl)-2-(4-fluorophenyl)ethanamine
CID 61342806
cyclopropyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-[(4-fluorophenyl)methyl]azanium
CID 9285758

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The IUPAC name of (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione (CID 42570972) is (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione.
What is the SMILES notation for (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The canonical SMILES for (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione is O[C@]12CCCC[C@H]1C1(CCCCC1)NC(=S)N2CCc1ccc(F)cc1.
What is the InChIKey of (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The InChIKey is CMCSTRPAGBNPKS-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H29FN2OS/c22-17-9-7-16(8-10-17)11-15-24-19(26)23-20(12-3-1-4-13-20)18-6-2-5-14-21(18,24)25/h7-10,18,25H,1-6,11-15H2,(H,23,26)/t18-,21+/m0/s1.
What are the key properties of (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
(4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione has a molecular weight of 376.54 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione is sourced from PubChem (CID 42570972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).