1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea

C13H20N6OS — CID 46984593

IUPAC1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
SMILESCCn1cc(CNC(=O)Nc2nnc(C(C)(C)C)s2)cn1
InChIInChI=1S/C13H20N6OS/c1-5-19-8-9(7-15-19)6-14-11(20)16-12-18-17-10(21-12)13(2,3)4/h7-8H,5-6H2,1-4H3,(H2,14,16,18,20)
InChIKeyOVTRKBCJLQFXBI-UHFFFAOYSA-N
MW308.41 g/mol
LogP2.37
Rot. Bonds4

About 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea

1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea (PubChem CID 46984593) has the molecular formula C13H20N6OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
PubChem CID46984593
Molecular FormulaC13H20N6OS
Molecular Weight308.41 g/mol
Exact Mass308.14
IUPAC Name1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea
SMILESCCn1cc(CNC(=O)Nc2nnc(C(C)(C)C)s2)cn1
InChIInChI=1S/C13H20N6OS/c1-5-19-8-9(7-15-19)6-14-11(20)16-12-18-17-10(21-12)13(2,3)4/h7-8H,5-6H2,1-4H3,(H2,14,16,18,20)
InChIKeyOVTRKBCJLQFXBI-UHFFFAOYSA-N
XLogP2.37
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea (CID 46984593) is 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea is CCn1cc(CNC(=O)Nc2nnc(C(C)(C)C)s2)cn1.
What is the InChIKey of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea?
The InChIKey is OVTRKBCJLQFXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS/c1-5-19-8-9(7-15-19)6-14-11(20)16-12-18-17-10(21-12)13(2,3)4/h7-8H,5-6H2,1-4H3,(H2,14,16,18,20).
What are the key properties of 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea?
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea has a molecular weight of 308.41 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-[(1-ethylpyrazol-4-yl)methyl]urea is sourced from PubChem (CID 46984593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).