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

C16H27N3OS — CID 40531407

IUPAC(4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
SMILESCC(C)=NN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@@]21O
InChIInChI=1S/C16H27N3OS/c1-12(2)18-19-14(21)17-15(9-5-3-6-10-15)13-8-4-7-11-16(13,19)20/h13,20H,3-11H2,1-2H3,(H,17,21)/t13-,16-/m1/s1
InChIKeyWOVKALGXZDOIAT-CZUORRHYSA-N
MW309.48 g/mol
LogP3.15
Rot. Bonds1

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

(4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione (PubChem CID 40531407) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is (4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione.

Molecular Properties

Compound Name(4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
PubChem CID40531407
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name(4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
SMILESCC(C)=NN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@@]21O
InChIInChI=1S/C16H27N3OS/c1-12(2)18-19-14(21)17-15(9-5-3-6-10-15)13-8-4-7-11-16(13,19)20/h13,20H,3-11H2,1-2H3,(H,17,21)/t13-,16-/m1/s1
InChIKeyWOVKALGXZDOIAT-CZUORRHYSA-N
XLogP3.15
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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

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Related Compounds

8a-hydroxy-1-propan-2-ylspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-one
CID 42650700
(4aR,8aR)-8a-hydroxy-1-[(2-methoxyphenyl)methyl]spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
CID 40541444
(4aS,8aR)-1-[2-(4-fluorophenyl)ethyl]-8a-hydroxyspiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione
CID 42570972
1-amino-7a-hydroxy-4-methyl-3,4,4a,5,6,7-hexahydrocyclopenta[d]pyrimidine-2-thione
CID 132595393
3,6-dicyclohexyl-1,3a,4,6a-tetrahydroimidazo[4,5-d]imidazole-2,5-dithione
CID 11439182
(4aR,8aR)-spiro[4a,5,6,7,8,8a-hexahydro-3H-benzo[e][1,3]oxazine-4,1'-cyclohexane]-2-thione
CID 821408
(3R)-4-methyl-1-azaspiro[2.6]nonane
CID 121388588
1-cyclohexyl-6-methyl-10-azabicyclo[4.3.1]decane
CID 134467054
2-methyl-1,2,4-triazaspiro[4.11]hexadecane-3-thione
CID 100601184
1-(1-methylpiperidin-2-yl)cyclohexan-1-ol
CID 15758094
1-[(4aR,9aR)-1-[(1-hydroxycycloheptyl)methyl]-3,4,4a,6,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-5-yl]ethanone
CID 155994689
(2S)-2-[(1S,2S)-1-hydroxy-2-(1-hydroxycyclohexyl)cyclohexyl]cyclohexan-1-one
CID 6545665

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The IUPAC name of (4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione (CID 40531407) is (4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione.
What is the SMILES notation for (4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The canonical SMILES for (4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione is CC(C)=NN1C(=S)NC2(CCCCC2)[C@H]2CCCC[C@@]21O.
What is the InChIKey of (4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
The InChIKey is WOVKALGXZDOIAT-CZUORRHYSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-12(2)18-19-14(21)17-15(9-5-3-6-10-15)13-8-4-7-11-16(13,19)20/h13,20H,3-11H2,1-2H3,(H,17,21)/t13-,16-/m1/s1.
What are the key properties of (4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione?
(4aR,8aR)-8a-hydroxy-1-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione has a molecular weight of 309.48 g/mol, XLogP of 3.15, 1 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-(propan-2-ylideneamino)spiro[3,4a,5,6,7,8-hexahydroquinazoline-4,1'-cyclohexane]-2-thione is sourced from PubChem (CID 40531407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).