11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine

C21H26N4S2 — CID 23852215

IUPAC11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine
SMILESCC(C)CCSc1nc(N)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C21H26N4S2/c1-14(2)9-11-26-19-18-16-8-10-25(12-15-6-4-3-5-7-15)13-17(16)27-20(18)24-21(22)23-19/h3-7,14H,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyMAJIVQMDAGTFMP-UHFFFAOYSA-N
MW398.60 g/mol
LogP4.97
Rot. Bonds6

About 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine

11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine (PubChem CID 23852215) has the molecular formula C21H26N4S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine.

Molecular Properties

Compound Name11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine
PubChem CID23852215
Molecular FormulaC21H26N4S2
Molecular Weight398.60 g/mol
Exact Mass398.16
IUPAC Name11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine
SMILESCC(C)CCSc1nc(N)nc2sc3c(c12)CCN(Cc1ccccc1)C3
InChIInChI=1S/C21H26N4S2/c1-14(2)9-11-26-19-18-16-8-10-25(12-15-6-4-3-5-7-15)13-17(16)27-20(18)24-21(22)23-19/h3-7,14H,8-13H2,1-2H3,(H2,22,23,24)
InChIKeyMAJIVQMDAGTFMP-UHFFFAOYSA-N
XLogP4.97
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.60
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine with MolForge

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Related Compounds

11-benzyl-5-(dimethylamino)-4-oxa-8-thia-6,11-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 11681662
12-benzyl-5-propylsulfanyl-8-thia-3,6,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine
CID 171987499
11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 941300
4,13-dibenzyl-7-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 4892469
12-benzyl-6-ethylsulfanyl-8-thia-3,5,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-4-amine
CID 171987464
11-benzyl-4-(4-methylphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849450
11-benzyl-4-(4-methylphenyl)-5-[(4-methylphenyl)methylsulfanyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 18849452
4-(4-chlorophenyl)-11-methyl-5-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2020989
4-amino-11-benzyl-5-(phenoxymethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2006669
methyl 2-[[11-benzyl-4-(4-methylphenyl)-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
CID 3743209
4-amino-11-benzyl-5-[(4-methylphenoxy)methyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2028429
1-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)ethanamine
CID 61337225

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine?
The IUPAC name of 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine (CID 23852215) is 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine.
What is the SMILES notation for 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine?
The canonical SMILES for 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine is CC(C)CCSc1nc(N)nc2sc3c(c12)CCN(Cc1ccccc1)C3.
What is the InChIKey of 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine?
The InChIKey is MAJIVQMDAGTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4S2/c1-14(2)9-11-26-19-18-16-8-10-25(12-15-6-4-3-5-7-15)13-17(16)27-20(18)24-21(22)23-19/h3-7,14H,8-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine?
11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine has a molecular weight of 398.60 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-benzyl-3-(3-methylbutylsulfanyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-5-amine is sourced from PubChem (CID 23852215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).