N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C20H26N4S — CID 3722622

IUPACN,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCN(CC)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3
InChIInChI=1S/C20H26N4S/c1-5-24(6-2)19-18-17(21-11-22-19)16-14-9-7-8-13(14)15(10-12(3)4)23-20(16)25-18/h11-12H,5-10H2,1-4H3
InChIKeySSXJYHUBUSUZMG-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.77
Rot. Bonds5

About N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 3722622) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

Compound NameN,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
PubChem CID3722622
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC NameN,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
SMILESCCN(CC)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3
InChIInChI=1S/C20H26N4S/c1-5-24(6-2)19-18-17(21-11-22-19)16-14-9-7-8-13(14)15(10-12(3)4)23-20(16)25-18/h11-12H,5-10H2,1-4H3
InChIKeySSXJYHUBUSUZMG-UHFFFAOYSA-N
XLogP4.77
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine with MolForge

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Related Compounds

7,8,9-Trimethylpyrido[2,3]thieno[2,4-d]pyrimidin-4-amine
CID 702319
8-Methyl-11-thia-9,14,16-triazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),13,15-hexaen-13-amine
CID 13331515
12-Ethyl-11,13-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 25190900
7,9-Dimethylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-4-amine
CID 695484
11-Cyclopropyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190905
12-Phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190906
8-Thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-amine
CID 25190908
6-Methyl-4-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine
CID 3157193
11,13-Dimethyl-12-(prop-2-en-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-6-amine
CID 11448608
9-Methyl-17-thia-2,12,14-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1,3(8),9,11(16),12,14-hexaen-15-amine
CID 25190901
7-Methyl-10-thia-8,13,15-triazatetracyclo[7.7.0.0^{2,6}.0^{11,16}]hexadeca-1,6,8,11(16),12,14-hexaen-12-amine
CID 25190902
16-Methyl-8-thia-3,5,10-triazatetracyclo[7.7.0.0^{2,7}.0^{11,15}]hexadeca-1(16),2(7),3,5,9,11(15)-hexaen-6-amine
CID 25190903

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The IUPAC name of N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 3722622) is N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.
What is the SMILES notation for N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The canonical SMILES for N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CCN(CC)c1ncnc2c1sc1nc(CC(C)C)c3c(c12)CCC3.
What is the InChIKey of N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
The InChIKey is SSXJYHUBUSUZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c1-5-24(6-2)19-18-17(21-11-22-19)16-14-9-7-8-13(14)15(10-12(3)4)23-20(16)25-18/h11-12H,5-10H2,1-4H3.
What are the key properties of N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?
N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 354.52 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-7-(2-methylpropyl)-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 3722622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).