3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile

C10H15ClN6S — CID 608146

IUPAC3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile
SMILESCCNc1nc(NCC)nc(SCC(Cl)C#N)n1
InChIInChI=1S/C10H15ClN6S/c1-3-13-8-15-9(14-4-2)17-10(16-8)18-6-7(11)5-12/h7H,3-4,6H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyJXLMKTFPSIKBLW-UHFFFAOYSA-N
MW286.79 g/mol
LogP1.96
Rot. Bonds7

About 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile

3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile (PubChem CID 608146) has the molecular formula C10H15ClN6S and a molecular weight of 286.79 g/mol. Its IUPAC name is 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile.

Molecular Properties

Compound Name3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile
PubChem CID608146
Molecular FormulaC10H15ClN6S
Molecular Weight286.79 g/mol
Exact Mass286.08
IUPAC Name3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile
SMILESCCNc1nc(NCC)nc(SCC(Cl)C#N)n1
InChIInChI=1S/C10H15ClN6S/c1-3-13-8-15-9(14-4-2)17-10(16-8)18-6-7(11)5-12/h7H,3-4,6H2,1-2H3,(H2,13,14,15,16,17)
InChIKeyJXLMKTFPSIKBLW-UHFFFAOYSA-N
XLogP1.96
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile with MolForge

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Related Compounds

6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine;hydrochloride
CID 54607090
4-(2-Chloro-2-cyanoethylthio)-N-ethyl-6-methoxy-1,3,5-triazin-2-amine
CID 604285
6-(2-Chloro-2-cyanoethylthio)-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine
CID 607939
4-(2-Chloro-2-cyanoethylthio)-N,N-dimethyl-6-methylthio-1,3,5-triazin-2-amine
CID 608702
2-[[4,6-Bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
CID 35132
2-[[4-(Ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
CID 35133
4-chloro-N-ethyl-6-ethylsulfanyl-1,3,5-triazin-2-amine
CID 35325
6-butylsulfanyl-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 426848
N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)propane-1,3-diamine
CID 118921914
N'-(4-chloro-6-pentylsulfanyl-1,3,5-triazin-2-yl)ethane-1,2-diamine
CID 118921915
4-butan-2-ylsulfanyl-6-chloro-N-propan-2-yl-1,3,5-triazin-2-amine
CID 154118421
2-[[4,6-Bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]acetonitrile
CID 154282918

Frequently Asked Questions

What is the IUPAC name of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile?
The IUPAC name of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile (CID 608146) is 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile.
What is the SMILES notation for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile?
The canonical SMILES for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile is CCNc1nc(NCC)nc(SCC(Cl)C#N)n1.
What is the InChIKey of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile?
The InChIKey is JXLMKTFPSIKBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN6S/c1-3-13-8-15-9(14-4-2)17-10(16-8)18-6-7(11)5-12/h7H,3-4,6H2,1-2H3,(H2,13,14,15,16,17).
What are the key properties of 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile?
3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile has a molecular weight of 286.79 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]sulfanyl]-2-chloropropanenitrile is sourced from PubChem (CID 608146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).