12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide

C19H31IN4O2S — CID 144752336

IUPAC12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
SMILESCCC(N)=O.CN.I.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H18N2OS.C3H7NO.CH5N.HI/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-2-3(4)5;1-2;/h9-10H,1-8H2;2H2,1H3,(H2,4,5);2H2,1H3;1H
InChIKeyJXMUBWHQXPHIHE-UHFFFAOYSA-N
MW506.45 g/mol
LogP3.97
Rot. Bonds3

About 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide

12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide (PubChem CID 144752336) has the molecular formula C19H31IN4O2S and a molecular weight of 506.45 g/mol. Its IUPAC name is 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide.

Molecular Properties

Compound Name12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
PubChem CID144752336
Molecular FormulaC19H31IN4O2S
Molecular Weight506.45 g/mol
Exact Mass506.12
IUPAC Name12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide
SMILESCCC(N)=O.CN.I.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3
InChIInChI=1S/C15H18N2OS.C3H7NO.CH5N.HI/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-2-3(4)5;1-2;/h9-10H,1-8H2;2H2,1H3,(H2,4,5);2H2,1H3;1H
InChIKeyJXMUBWHQXPHIHE-UHFFFAOYSA-N
XLogP3.97
TPSA104.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.45
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide with MolForge

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Related Compounds

2-(4-cyclohexyloxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl)acetamide
CID 123690672
2-cyanopropanamide;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;morpholine
CID 144752412
acetonitrile;12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;N-ethylpropan-1-amine;methane
CID 144752470
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;2-oxa-6-azaspiro[3.3]heptane
CID 144752476
2,2-difluoropropanoic acid;N,N-dimethyl-4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)cyclohexan-1-amine;ethane
CID 144752432
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;ethane;2-hydroxypropanenitrile;morpholine
CID 144752416
2-[(6S)-4-(4-aminocyclohexyl)oxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-6-yl]acetamide;hydrochloride
CID 86695173
N-cyclopentyl-2-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yloxy)acetamide
CID 112776080
2-(12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl)ethanol
CID 77412612
N-propan-2-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yloxy)acetamide
CID 51139476
N-ethyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yloxy)acetamide
CID 2704385
cyclohexyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)acetate
CID 1144537

Frequently Asked Questions

What is the IUPAC name of 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide?
The IUPAC name of 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide (CID 144752336) is 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide.
What is the SMILES notation for 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide?
The canonical SMILES for 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide is CCC(N)=O.CN.I.c1nc(OC2CCCCC2)c2c3c(sc2n1)CCC3.
What is the InChIKey of 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide?
The InChIKey is JXMUBWHQXPHIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS.C3H7NO.CH5N.HI/c1-2-5-10(6-3-1)18-14-13-11-7-4-8-12(11)19-15(13)17-9-16-14;1-2-3(4)5;1-2;/h9-10H,1-8H2;2H2,1H3,(H2,4,5);2H2,1H3;1H.
What are the key properties of 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide?
12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide has a molecular weight of 506.45 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-cyclohexyloxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraene;methanamine;propanamide;hydroiodide is sourced from PubChem (CID 144752336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).