4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine

C18H20N4OS — CID 23886015

IUPAC4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
SMILES[H]/N=c1/c2c3c(sc2ncn1Cc1ccc(OC)cc1)CN(C)CC3
InChIInChI=1S/C18H20N4OS/c1-21-8-7-14-15(10-21)24-18-16(14)17(19)22(11-20-18)9-12-3-5-13(23-2)6-4-12/h3-6,11,19H,7-10H2,1-2H3/b19-17-
InChIKeySKPOQXHAJPQSFV-ZPHPHTNESA-N
MW340.45 g/mol
LogP2.62
Rot. Bonds3

About 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine

4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine (PubChem CID 23886015) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
PubChem CID23886015
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
SMILES[H]/N=c1/c2c3c(sc2ncn1Cc1ccc(OC)cc1)CN(C)CC3
InChIInChI=1S/C18H20N4OS/c1-21-8-7-14-15(10-21)24-18-16(14)17(19)22(11-20-18)9-12-3-5-13(23-2)6-4-12/h3-6,11,19H,7-10H2,1-2H3/b19-17-
InChIKeySKPOQXHAJPQSFV-ZPHPHTNESA-N
XLogP2.62
TPSA54.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-chlorophenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 23858272
4-[3-[4-(3-methoxyphenyl)piperazin-1-yl]propyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 22464839
11-methyl-4-[3-(4-naphthalen-1-ylpiperazin-1-yl)propyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine
CID 22464636
2-[4-[3-(3-imino-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-4-yl)propyl]piperazin-1-yl]benzonitrile
CID 22464581
11-acetyl-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 7215553
4-methoxy-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334752
N-butyl-4-[2-(4-methoxyphenyl)ethyl]-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-triene-11-carboxamide
CID 42796089
4-(3-methoxyphenyl)-13-methyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 19334783
3-[(4-methoxyphenyl)methyl]-7-thiomorpholin-4-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 126467436
11-(4-methoxyphenyl)sulfonyl-4-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 42794581
13-methyl-4-[4-(2-methylpropoxy)phenyl]-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 4892485
4-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine
CID 666405

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine (CID 23886015) is 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine is [H]/N=c1/c2c3c(sc2ncn1Cc1ccc(OC)cc1)CN(C)CC3.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
The InChIKey is SKPOQXHAJPQSFV-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H20N4OS/c1-21-8-7-14-15(10-21)24-18-16(14)17(19)22(11-20-18)9-12-3-5-13(23-2)6-4-12/h3-6,11,19H,7-10H2,1-2H3/b19-17-.
What are the key properties of 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine?
4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine has a molecular weight of 340.45 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-11-methyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-imine is sourced from PubChem (CID 23886015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).