2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine

C19H19F3N6OS — CID 123937415

IUPAC2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCN(CC(F)(F)F)C4)c(OC)cc1N
InChIInChI=1S/C19H19F3N6OS/c1-29-14-5-12(24)10(6-23)4-13(14)27-17-16-11-2-3-28(8-19(20,21)22)7-15(11)30-18(16)26-9-25-17/h4-6,9,23H,2-3,7-8,24H2,1H3,(H,25,26,27)/b23-6+
InChIKeySIEOSPXVPBGEFR-TXNBCWFRSA-N
MW436.46 g/mol
LogP3.94
Rot. Bonds5

About 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine

2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine (PubChem CID 123937415) has the molecular formula C19H19F3N6OS and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
PubChem CID123937415
Molecular FormulaC19H19F3N6OS
Molecular Weight436.46 g/mol
Exact Mass436.13
IUPAC Name2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
SMILES[H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCN(CC(F)(F)F)C4)c(OC)cc1N
InChIInChI=1S/C19H19F3N6OS/c1-29-14-5-12(24)10(6-23)4-13(14)27-17-16-11-2-3-28(8-19(20,21)22)7-15(11)30-18(16)26-9-25-17/h4-6,9,23H,2-3,7-8,24H2,1H3,(H,25,26,27)/b23-6+
InChIKeySIEOSPXVPBGEFR-TXNBCWFRSA-N
XLogP3.94
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine with MolForge

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Related Compounds

2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N-methyl-N-methylsulfinylformamide
CID 144847597
2-methanimidoyl-5-propoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847528
2-[3-(3-fluoroazetidin-1-yl)propoxy]-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847558
N-(2-hydroxyethyl)-N-methylformamide;2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144847660
4-[[4-(4-amino-5-methanimidoyl-2-methoxyanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]amino]butan-2-one
CID 123988050
2-methanimidoyl-5-methoxy-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;2-oxa-6-azaspiro[3.3]heptane-6-carbaldehyde
CID 144847803
2-methanimidoyl-5-methyl-4-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine
CID 144675936
(7S)-4-(4-amino-5-methanimidoyl-2-methoxyanilino)-N-[2-(dimethylamino)ethyl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 144847845
2-methanimidoyl-4-N-[11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine
CID 144966810
2-(2-aminoethoxy)-5-methanimidoyl-1-N-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;N,N-dimethylformamide
CID 144847779
2-chloro-5-methanimidoyl-1-N-(7-methoxy-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzene-1,4-diamine;ethane;methoxymethane
CID 144675949
methyl N-[2-[5-amino-4-methanimidoyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenoxy]ethyl]carbamate
CID 144847682

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine?
The IUPAC name of 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine (CID 123937415) is 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine.
What is the SMILES notation for 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine?
The canonical SMILES for 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine is [H]/N=C/c1cc(Nc2ncnc3sc4c(c23)CCN(CC(F)(F)F)C4)c(OC)cc1N.
What is the InChIKey of 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine?
The InChIKey is SIEOSPXVPBGEFR-TXNBCWFRSA-N. The full InChI is InChI=1S/C19H19F3N6OS/c1-29-14-5-12(24)10(6-23)4-13(14)27-17-16-11-2-3-28(8-19(20,21)22)7-15(11)30-18(16)26-9-25-17/h4-6,9,23H,2-3,7-8,24H2,1H3,(H,25,26,27)/b23-6+.
What are the key properties of 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine?
2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine has a molecular weight of 436.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-5-methoxy-4-N-[11-(2,2,2-trifluoroethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 123937415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).