N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine

C13H11N5S — CID 139688216

IUPACN-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine
SMILESCNc1nnc2cc3c(nn12)-c1ccccc1SC3
InChIInChI=1S/C13H11N5S/c1-14-13-16-15-11-6-8-7-19-10-5-3-2-4-9(10)12(8)17-18(11)13/h2-6H,7H2,1H3,(H,14,16)
InChIKeyYNMMXGAPPNXNPF-UHFFFAOYSA-N
MW269.33 g/mol
LogP2.44
Rot. Bonds1

About N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine

N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine (PubChem CID 139688216) has the molecular formula C13H11N5S and a molecular weight of 269.33 g/mol. Its IUPAC name is N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine.

Molecular Properties

Compound NameN-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine
PubChem CID139688216
Molecular FormulaC13H11N5S
Molecular Weight269.33 g/mol
Exact Mass269.07
IUPAC NameN-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine
SMILESCNc1nnc2cc3c(nn12)-c1ccccc1SC3
InChIInChI=1S/C13H11N5S/c1-14-13-16-15-11-6-8-7-19-10-5-3-2-4-9(10)12(8)17-18(11)13/h2-6H,7H2,1H3,(H,14,16)
InChIKeyYNMMXGAPPNXNPF-UHFFFAOYSA-N
XLogP2.44
TPSA55.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine with MolForge

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Related Compounds

8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine
CID 139688202
N-methyl-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 63550137
15-ethyl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaene
CID 139688222
15-pyridin-4-yl-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaene
CID 139688243
2-[4-[2-(dimethylamino)propoxy]phenyl]-5H-thiochromeno[4,3-c]pyridazin-3-one
CID 19825026
1-benzothiophen-3-one
CID 10986413
2-methyl-4H-thiochromeno[4,3-d][1,3]thiazole
CID 130511764
N-methyl-2H-thiochromen-4-amine
CID 91008977
8,14-dithia-11,12,16-triazatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,12,15-hexaene
CID 107646806
methyl 2,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxylate
CID 123911729
5,6-dihydro-[1]benzothiepino[5,4-c]pyridazin-3-ylhydrazine
CID 14837196
4-bromo-15-methyl-5,7-dithia-13,14,16,17-tetrazatetracyclo[8.7.0.02,6.012,16]heptadeca-1(17),2(6),3,10,12,14-hexaene
CID 139805339

Frequently Asked Questions

What is the IUPAC name of N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine?
The IUPAC name of N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine (CID 139688216) is N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine.
What is the SMILES notation for N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine?
The canonical SMILES for N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine is CNc1nnc2cc3c(nn12)-c1ccccc1SC3.
What is the InChIKey of N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine?
The InChIKey is YNMMXGAPPNXNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5S/c1-14-13-16-15-11-6-8-7-19-10-5-3-2-4-9(10)12(8)17-18(11)13/h2-6H,7H2,1H3,(H,14,16).
What are the key properties of N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine?
N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine has a molecular weight of 269.33 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-8-thia-13,14,16,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2,4,6,10,12,14-heptaen-15-amine is sourced from PubChem (CID 139688216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).