5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one

C15H18N4OS — CID 16726195

IUPAC5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one
SMILESC/N=C1\Cn2c(nc3sc4c(c3c2=O)CCCC4)CN1C
InChIInChI=1S/C15H18N4OS/c1-16-11-8-19-12(7-18(11)2)17-14-13(15(19)20)9-5-3-4-6-10(9)21-14/h3-8H2,1-2H3/b16-11+
InChIKeyCDWNZOYUPVVMLQ-LFIBNONCSA-N
MW302.40 g/mol
LogP1.81
Rot. Bonds

About 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one

5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one (PubChem CID 16726195) has the molecular formula C15H18N4OS and a molecular weight of 302.40 g/mol. Its IUPAC name is 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one.

Molecular Properties

Compound Name5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one
PubChem CID16726195
Molecular FormulaC15H18N4OS
Molecular Weight302.40 g/mol
Exact Mass302.12
IUPAC Name5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one
SMILESC/N=C1\Cn2c(nc3sc4c(c3c2=O)CCCC4)CN1C
InChIInChI=1S/C15H18N4OS/c1-16-11-8-19-12(7-18(11)2)17-14-13(15(19)20)9-5-3-4-6-10(9)21-14/h3-8H2,1-2H3/b16-11+
InChIKeyCDWNZOYUPVVMLQ-LFIBNONCSA-N
XLogP1.81
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one with MolForge

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Related Compounds

19-thia-2,10-diazatetracyclo[10.7.0.03,10.013,18]nonadeca-1(12),2,13(18)-trien-11-one
CID 59381641
11-methyl-10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2258983
3-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 937062
2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetic acid
CID 3135954
4-butyl-5-methylsulfanyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3803695
3-(2-methoxyethyl)-2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 18829709
(2S)-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 2552460
2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 7119501
(13S)-13-(iodomethyl)-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
CID 1108237
14-methyl-8,12-dithia-10,15-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),10-trien-16-one
CID 2882681
10-(5-hydroxypentylsulfanyl)-11-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 51102991
2-(chloromethyl)-3-(2-oxopropyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2113474

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one?
The IUPAC name of 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one (CID 16726195) is 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one.
What is the SMILES notation for 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one?
The canonical SMILES for 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one is C/N=C1\Cn2c(nc3sc4c(c3c2=O)CCCC4)CN1C.
What is the InChIKey of 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one?
The InChIKey is CDWNZOYUPVVMLQ-LFIBNONCSA-N. The full InChI is InChI=1S/C15H18N4OS/c1-16-11-8-19-12(7-18(11)2)17-14-13(15(19)20)9-5-3-4-6-10(9)21-14/h3-8H2,1-2H3/b16-11+.
What are the key properties of 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one?
5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one has a molecular weight of 302.40 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-methylimino-17-thia-2,5,8-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,11(16)-trien-9-one is sourced from PubChem (CID 16726195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).