4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine

C14H19N3S2 — CID 71150236

IUPAC4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine
SMILESCCSc1cc(C#N)c(C#N)cc1SCC.CNC
InChIInChI=1S/C12H12N2S2.C2H7N/c1-3-15-11-5-9(7-13)10(8-14)6-12(11)16-4-2;1-3-2/h5-6H,3-4H2,1-2H3;3H,1-2H3
InChIKeyHDPPKNNAUBZHAQ-UHFFFAOYSA-N
MW293.46 g/mol
LogP3.49
Rot. Bonds4

About 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine

4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine (PubChem CID 71150236) has the molecular formula C14H19N3S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine.

Molecular Properties

Compound Name4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine
PubChem CID71150236
Molecular FormulaC14H19N3S2
Molecular Weight293.46 g/mol
Exact Mass293.10
IUPAC Name4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine
SMILESCCSc1cc(C#N)c(C#N)cc1SCC.CNC
InChIInChI=1S/C12H12N2S2.C2H7N/c1-3-15-11-5-9(7-13)10(8-14)6-12(11)16-4-2;1-3-2/h5-6H,3-4H2,1-2H3;3H,1-2H3
InChIKeyHDPPKNNAUBZHAQ-UHFFFAOYSA-N
XLogP3.49
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine?
The IUPAC name of 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine (CID 71150236) is 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine.
What is the SMILES notation for 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine?
The canonical SMILES for 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine is CCSc1cc(C#N)c(C#N)cc1SCC.CNC.
What is the InChIKey of 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine?
The InChIKey is HDPPKNNAUBZHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2S2.C2H7N/c1-3-15-11-5-9(7-13)10(8-14)6-12(11)16-4-2;1-3-2/h5-6H,3-4H2,1-2H3;3H,1-2H3.
What are the key properties of 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine?
4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine has a molecular weight of 293.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(ethylsulfanyl)benzene-1,2-dicarbonitrile;N-methylmethanamine is sourced from PubChem (CID 71150236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).