N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine

C16H18N6S — CID 50961788

IUPACN-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
SMILESc1cncc(NCCNc2ncnc3sc4c(c23)CCNC4)c1
InChIInChI=1S/C16H18N6S/c1-2-11(8-17-4-1)19-6-7-20-15-14-12-3-5-18-9-13(12)23-16(14)22-10-21-15/h1-2,4,8,10,18-19H,3,5-7,9H2,(H,20,21,22)
InChIKeyOAOOZANDMBKDMA-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.26
Rot. Bonds5

About N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine

N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine (PubChem CID 50961788) has the molecular formula C16H18N6S and a molecular weight of 326.43 g/mol. Its IUPAC name is N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
PubChem CID50961788
Molecular FormulaC16H18N6S
Molecular Weight326.43 g/mol
Exact Mass326.13
IUPAC NameN-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
SMILESc1cncc(NCCNc2ncnc3sc4c(c23)CCNC4)c1
InChIInChI=1S/C16H18N6S/c1-2-11(8-17-4-1)19-6-7-20-15-14-12-3-5-18-9-13(12)23-16(14)22-10-21-15/h1-2,4,8,10,18-19H,3,5-7,9H2,(H,20,21,22)
InChIKeyOAOOZANDMBKDMA-UHFFFAOYSA-N
XLogP2.26
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-pyridin-3-yloxypropyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50975075
N-[2-(2-ethoxyphenyl)ethyl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine;dihydrochloride
CID 154889438
N-(2-pyrrolidin-1-ylsulfonylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 50965622
7-methyl-N-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4574199
5-[2-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-ylamino)ethyl]-1H-pyrimidine-2,4-dione;dihydrochloride
CID 154886213
N-pyrazin-2-yl-N'-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine
CID 30901517
3-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene
CID 50960500
N-pyridin-3-yl-N'-(2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)propane-1,3-diamine
CID 56754375
N'-tert-butyl-N-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 133289628
N',N'-dimethyl-N-[(7R)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]ethane-1,2-diamine
CID 9280709
(7R)-7-methyl-N-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 40553175
N-(2-pyrazol-1-ylethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 133270388

Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The IUPAC name of N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine (CID 50961788) is N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine.
What is the SMILES notation for N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The canonical SMILES for N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine is c1cncc(NCCNc2ncnc3sc4c(c23)CCNC4)c1.
What is the InChIKey of N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
The InChIKey is OAOOZANDMBKDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6S/c1-2-11(8-17-4-1)19-6-7-20-15-14-12-3-5-18-9-13(12)23-16(14)22-10-21-15/h1-2,4,8,10,18-19H,3,5-7,9H2,(H,20,21,22).
What are the key properties of N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine?
N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine has a molecular weight of 326.43 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-N'-(8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 50961788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).