(3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

C24H29N5S — CID 143890076

IUPAC(3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
SMILESC=C/C=C\C=C.CNc1nn2c3c(c(C)nc2c1Sc1ccccc1)CN(C)CC3
InChIInChI=1S/C18H21N5S.C6H8/c1-12-14-11-22(3)10-9-15(14)23-18(20-12)16(17(19-2)21-23)24-13-7-5-4-6-8-13;1-3-5-6-4-2/h4-8H,9-11H2,1-3H3,(H,19,21);3-6H,1-2H2/b;6-5-
InChIKeySOJMWTBYFOMIPZ-JXGYXAOLSA-N
MW419.60 g/mol
LogP5.13
Rot. Bonds5

About (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine

(3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (PubChem CID 143890076) has the molecular formula C24H29N5S and a molecular weight of 419.60 g/mol. Its IUPAC name is (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.

Molecular Properties

Compound Name(3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
PubChem CID143890076
Molecular FormulaC24H29N5S
Molecular Weight419.60 g/mol
Exact Mass419.21
IUPAC Name(3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
SMILESC=C/C=C\C=C.CNc1nn2c3c(c(C)nc2c1Sc1ccccc1)CN(C)CC3
InChIInChI=1S/C18H21N5S.C6H8/c1-12-14-11-22(3)10-9-15(14)23-18(20-12)16(17(19-2)21-23)24-13-7-5-4-6-8-13;1-3-5-6-4-2/h4-8H,9-11H2,1-3H3,(H,19,21);3-6H,1-2H2/b;6-5-
InChIKeySOJMWTBYFOMIPZ-JXGYXAOLSA-N
XLogP5.13
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.60
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine with MolForge

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Related Compounds

ethane;(3Z)-hexa-1,3-diene;N-methylethanamine;N-methyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
CID 143890051
5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 58149666
5-(3-chlorophenyl)sulfonyl-N-ethenyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine
CID 90320826
2-N,7-N-dimethyl-3-phenylsulfanylpyrazolo[1,5-a]pyrimidine-2,5,7-triamine
CID 130451853
3-(4-fluorophenyl)sulfanyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 143836948
4-ethyl-5-(3-fluorophenyl)sulfonyl-8,11-dimethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 58157272
2-[(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)methyl]benzonitrile
CID 82585683
5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-8-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 159504580
2,5-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 674261
3-methyl-7-phenylsulfanyl-1,2,4,5-tetrahydro-3-benzazepine
CID 22368283
2-[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-N,6-dimethyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 92624840
2-(3,5-dimethyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-1-yl)acetonitrile
CID 82585678

Frequently Asked Questions

What is the IUPAC name of (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The IUPAC name of (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine (CID 143890076) is (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine.
What is the SMILES notation for (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The canonical SMILES for (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is C=C/C=C\C=C.CNc1nn2c3c(c(C)nc2c1Sc1ccccc1)CN(C)CC3.
What is the InChIKey of (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
The InChIKey is SOJMWTBYFOMIPZ-JXGYXAOLSA-N. The full InChI is InChI=1S/C18H21N5S.C6H8/c1-12-14-11-22(3)10-9-15(14)23-18(20-12)16(17(19-2)21-23)24-13-7-5-4-6-8-13;1-3-5-6-4-2/h4-8H,9-11H2,1-3H3,(H,19,21);3-6H,1-2H2/b;6-5-.
What are the key properties of (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine?
(3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine has a molecular weight of 419.60 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-hexa-1,3,5-triene;N,8,11-trimethyl-5-phenylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-amine is sourced from PubChem (CID 143890076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).