8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine

C14H22N6S — CID 54177735

IUPAC8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine
SMILESCCN(CC)c1c2c(nc3nc(N(C)C)nn13)CCCS2
InChIInChI=1S/C14H22N6S/c1-5-19(6-2)12-11-10(8-7-9-21-11)15-13-16-14(18(3)4)17-20(12)13/h5-9H2,1-4H3
InChIKeyOZPRLAKAKVZCDN-UHFFFAOYSA-N
MW306.44 g/mol
LogP2.07
Rot. Bonds4

About 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine

8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine (PubChem CID 54177735) has the molecular formula C14H22N6S and a molecular weight of 306.44 g/mol. Its IUPAC name is 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine.

Molecular Properties

Compound Name8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine
PubChem CID54177735
Molecular FormulaC14H22N6S
Molecular Weight306.44 g/mol
Exact Mass306.16
IUPAC Name8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine
SMILESCCN(CC)c1c2c(nc3nc(N(C)C)nn13)CCCS2
InChIInChI=1S/C14H22N6S/c1-5-19(6-2)12-11-10(8-7-9-21-11)15-13-16-14(18(3)4)17-20(12)13/h5-9H2,1-4H3
InChIKeyOZPRLAKAKVZCDN-UHFFFAOYSA-N
XLogP2.07
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine?
The IUPAC name of 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine (CID 54177735) is 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine.
What is the SMILES notation for 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine?
The canonical SMILES for 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine is CCN(CC)c1c2c(nc3nc(N(C)C)nn13)CCCS2.
What is the InChIKey of 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine?
The InChIKey is OZPRLAKAKVZCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6S/c1-5-19(6-2)12-11-10(8-7-9-21-11)15-13-16-14(18(3)4)17-20(12)13/h5-9H2,1-4H3.
What are the key properties of 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine?
8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine has a molecular weight of 306.44 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine is sourced from PubChem (CID 54177735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).