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

C16H20FN7S3 — CID 143460711

IUPAC[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite
SMILESCCC/N=c1/c(Nc2cc(C)ns2)nc(SC)cn1Cc1cnn(SF)c1
InChIInChI=1S/C16H20FN7S3/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/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,21)/b18-16-
InChIKeyYRMJTWBHLAAHEW-VLGSPTGOSA-N
MW425.58 g/mol
LogP4.05
Rot. Bonds8

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

[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite (PubChem CID 143460711) has the molecular formula C16H20FN7S3 and a molecular weight of 425.58 g/mol. Its IUPAC name is [4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite.

Molecular Properties

Compound Name[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite
PubChem CID143460711
Molecular FormulaC16H20FN7S3
Molecular Weight425.58 g/mol
Exact Mass425.09
IUPAC Name[4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite
SMILESCCC/N=c1/c(Nc2cc(C)ns2)nc(SC)cn1Cc1cnn(SF)c1
InChIInChI=1S/C16H20FN7S3/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/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,21)/b18-16-
InChIKeyYRMJTWBHLAAHEW-VLGSPTGOSA-N
XLogP4.05
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.58
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [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 [4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite (CID 143460711) is [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 [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 [4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite is CCC/N=c1/c(Nc2cc(C)ns2)nc(SC)cn1Cc1cnn(SF)c1.
What is the InChIKey of [4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite?
The InChIKey is YRMJTWBHLAAHEW-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H20FN7S3/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/h6-7,9-10H,4-5,8H2,1-3H3,(H,20,21)/b18-16-.
What are the key properties of [4-[[5-methylsulfanyl-3-[(3-methyl-1,2-thiazol-5-yl)amino]-2-propyliminopyrazin-1-yl]methyl]pyrazol-1-yl] thiohypofluorite?
[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 425.58 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 143460711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).