1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

C10H9F3N6OS — CID 30869505

IUPAC1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCN(Cc1cnccn1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H9F3N6OS/c1-19(5-6-4-14-2-3-15-6)9(20)16-8-18-17-7(21-8)10(11,12)13/h2-4H,5H2,1H3,(H,16,18,20)
InChIKeyLLCVJARSXSHOTG-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.01
Rot. Bonds3

About 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea

1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 30869505) has the molecular formula C10H9F3N6OS and a molecular weight of 318.28 g/mol. Its IUPAC name is 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID30869505
Molecular FormulaC10H9F3N6OS
Molecular Weight318.28 g/mol
Exact Mass318.05
IUPAC Name1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCN(Cc1cnccn1)C(=O)Nc1nnc(C(F)(F)F)s1
InChIInChI=1S/C10H9F3N6OS/c1-19(5-6-4-14-2-3-15-6)9(20)16-8-18-17-7(21-8)10(11,12)13/h2-4H,5H2,1H3,(H,16,18,20)
InChIKeyLLCVJARSXSHOTG-UHFFFAOYSA-N
XLogP2.01
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 30869505) is 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CN(Cc1cnccn1)C(=O)Nc1nnc(C(F)(F)F)s1.
What is the InChIKey of 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is LLCVJARSXSHOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N6OS/c1-19(5-6-4-14-2-3-15-6)9(20)16-8-18-17-7(21-8)10(11,12)13/h2-4H,5H2,1H3,(H,16,18,20).
What are the key properties of 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 318.28 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(pyrazin-2-ylmethyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 30869505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).