ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

C18H22N4S2 — CID 144555862

IUPACethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCC.Cc1cc(C)c2c(n1)sc1c(NCc3cccs3)nn(C)c12
InChIInChI=1S/C16H16N4S2.C2H6/c1-9-7-10(2)18-16-12(9)13-14(22-16)15(19-20(13)3)17-8-11-5-4-6-21-11;1-2/h4-7H,8H2,1-3H3,(H,17,19);1-2H3
InChIKeyXXTJQZYKAWWKLN-UHFFFAOYSA-N
MW358.54 g/mol
LogP5.50
Rot. Bonds3

About ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine

ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (PubChem CID 144555862) has the molecular formula C18H22N4S2 and a molecular weight of 358.54 g/mol. Its IUPAC name is ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.

Molecular Properties

Compound Nameethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
PubChem CID144555862
Molecular FormulaC18H22N4S2
Molecular Weight358.54 g/mol
Exact Mass358.13
IUPAC Nameethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine
SMILESCC.Cc1cc(C)c2c(n1)sc1c(NCc3cccs3)nn(C)c12
InChIInChI=1S/C16H16N4S2.C2H6/c1-9-7-10(2)18-16-12(9)13-14(22-16)15(19-20(13)3)17-8-11-5-4-6-21-11;1-2/h4-7H,8H2,1-3H3,(H,17,19);1-2H3
InChIKeyXXTJQZYKAWWKLN-UHFFFAOYSA-N
XLogP5.50
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The IUPAC name of ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine (CID 144555862) is ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine.
What is the SMILES notation for ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The canonical SMILES for ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is CC.Cc1cc(C)c2c(n1)sc1c(NCc3cccs3)nn(C)c12.
What is the InChIKey of ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
The InChIKey is XXTJQZYKAWWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4S2.C2H6/c1-9-7-10(2)18-16-12(9)13-14(22-16)15(19-20(13)3)17-8-11-5-4-6-21-11;1-2/h4-7H,8H2,1-3H3,(H,17,19);1-2H3.
What are the key properties of ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine?
ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine has a molecular weight of 358.54 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3,10,12-trimethyl-N-(thiophen-2-ylmethyl)-7-thia-3,4,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-amine is sourced from PubChem (CID 144555862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).