ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite

C18H26FN7S3 — CID 143460710

IUPACethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite
SMILESCC.CCC/N=c1/c(Nc2cc(C)ns2)nc(SC)cn1Cc1cnn(SF)c1
InChIInChI=1S/C16H20FN7S3.C2H6/c1-4-5-18-16-15(20-13-6-11(2)22-26-13)21-14(25-3)10-23(16)8-12-7-19-24(9-12)27-17;1-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,21);1-2H3/b18-16-;
InChIKeyRSFXCSJVRKVGOO-FTUZMNKQSA-N
MW455.65 g/mol
LogP5.08
Rot. Bonds8

About ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite

ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite (PubChem CID 143460710) has the molecular formula C18H26FN7S3 and a molecular weight of 455.65 g/mol. Its IUPAC name is ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Nameethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite
PubChem CID143460710
Molecular FormulaC18H26FN7S3
Molecular Weight455.65 g/mol
Exact Mass455.14
IUPAC Nameethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite
SMILESCC.CCC/N=c1/c(Nc2cc(C)ns2)nc(SC)cn1Cc1cnn(SF)c1
InChIInChI=1S/C16H20FN7S3.C2H6/c1-4-5-18-16-15(20-13-6-11(2)22-26-13)21-14(25-3)10-23(16)8-12-7-19-24(9-12)27-17;1-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,21);1-2H3/b18-16-;
InChIKeyRSFXCSJVRKVGOO-FTUZMNKQSA-N
XLogP5.08
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite?
The IUPAC name of ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite (CID 143460710) is ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite.
What is the SMILES notation for ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite?
The canonical SMILES for ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite is CC.CCC/N=c1/c(Nc2cc(C)ns2)nc(SC)cn1Cc1cnn(SF)c1.
What is the InChIKey of ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite?
The InChIKey is RSFXCSJVRKVGOO-FTUZMNKQSA-N. The full InChI is InChI=1S/C16H20FN7S3.C2H6/c1-4-5-18-16-15(20-13-6-11(2)22-26-13)21-14(25-3)10-23(16)8-12-7-19-24(9-12)27-17;1-2/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,21);1-2H3/b18-16-;.
What are the key properties of ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite?
ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite has a molecular weight of 455.65 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite is sourced from PubChem (CID 143460710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).