2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol

C18H26N4OS — CID 75588332

IUPAC2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol
SMILESCCCN(c1ncnc2sc3c(c12)CCNC3)C1CCCCC1O
InChIInChI=1S/C18H26N4OS/c1-2-9-22(13-5-3-4-6-14(13)23)17-16-12-7-8-19-10-15(12)24-18(16)21-11-20-17/h11,13-14,19,23H,2-10H2,1H3
InChIKeyRTAYTPHCAZJVBJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP2.86
Rot. Bonds4

About 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol

2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol (PubChem CID 75588332) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol.

Molecular Properties

Compound Name2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol
PubChem CID75588332
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol
SMILESCCCN(c1ncnc2sc3c(c12)CCNC3)C1CCCCC1O
InChIInChI=1S/C18H26N4OS/c1-2-9-22(13-5-3-4-6-14(13)23)17-16-12-7-8-19-10-15(12)24-18(16)21-11-20-17/h11,13-14,19,23H,2-10H2,1H3
InChIKeyRTAYTPHCAZJVBJ-UHFFFAOYSA-N
XLogP2.86
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol?
The IUPAC name of 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol (CID 75588332) is 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol.
What is the SMILES notation for 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol?
The canonical SMILES for 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol is CCCN(c1ncnc2sc3c(c12)CCNC3)C1CCCCC1O.
What is the InChIKey of 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol?
The InChIKey is RTAYTPHCAZJVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-2-9-22(13-5-3-4-6-14(13)23)17-16-12-7-8-19-10-15(12)24-18(16)21-11-20-17/h11,13-14,19,23H,2-10H2,1H3.
What are the key properties of 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol?
2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol has a molecular weight of 346.50 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)amino]cyclohexan-1-ol is sourced from PubChem (CID 75588332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).