1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea

C14H22N6OS — CID 138047454

IUPAC1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea
SMILESCC(C)Cc1nsc(NC(=O)NCC(C)Cn2cccn2)n1
InChIInChI=1S/C14H22N6OS/c1-10(2)7-12-17-14(22-19-12)18-13(21)15-8-11(3)9-20-6-4-5-16-20/h4-6,10-11H,7-9H2,1-3H3,(H2,15,17,18,19,21)
InChIKeyXYDMGLFOVXGWPE-UHFFFAOYSA-N
MW322.44 g/mol
LogP2.39
Rot. Bonds7

About 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea

1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea (PubChem CID 138047454) has the molecular formula C14H22N6OS and a molecular weight of 322.44 g/mol. Its IUPAC name is 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea
PubChem CID138047454
Molecular FormulaC14H22N6OS
Molecular Weight322.44 g/mol
Exact Mass322.16
IUPAC Name1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea
SMILESCC(C)Cc1nsc(NC(=O)NCC(C)Cn2cccn2)n1
InChIInChI=1S/C14H22N6OS/c1-10(2)7-12-17-14(22-19-12)18-13(21)15-8-11(3)9-20-6-4-5-16-20/h4-6,10-11H,7-9H2,1-3H3,(H2,15,17,18,19,21)
InChIKeyXYDMGLFOVXGWPE-UHFFFAOYSA-N
XLogP2.39
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea (CID 138047454) is 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea is CC(C)Cc1nsc(NC(=O)NCC(C)Cn2cccn2)n1.
What is the InChIKey of 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea?
The InChIKey is XYDMGLFOVXGWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6OS/c1-10(2)7-12-17-14(22-19-12)18-13(21)15-8-11(3)9-20-6-4-5-16-20/h4-6,10-11H,7-9H2,1-3H3,(H2,15,17,18,19,21).
What are the key properties of 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea?
1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea has a molecular weight of 322.44 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpropyl)-1,2,4-thiadiazol-5-yl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 138047454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).