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

C10H10F3N5OS2 — CID 45244967

IUPAC1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1csc(C(C)NC(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C10H10F3N5OS2/c1-4-3-20-6(14-4)5(2)15-8(19)16-9-18-17-7(21-9)10(11,12)13/h3,5H,1-2H3,(H2,15,16,18,19)
InChIKeyREJPEIHROXYQPJ-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.20
Rot. Bonds3

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

1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 45244967) has the molecular formula C10H10F3N5OS2 and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID45244967
Molecular FormulaC10H10F3N5OS2
Molecular Weight337.35 g/mol
Exact Mass337.03
IUPAC Name1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1csc(C(C)NC(=O)Nc2nnc(C(F)(F)F)s2)n1
InChIInChI=1S/C10H10F3N5OS2/c1-4-3-20-6(14-4)5(2)15-8(19)16-9-18-17-7(21-9)10(11,12)13/h3,5H,1-2H3,(H2,15,16,18,19)
InChIKeyREJPEIHROXYQPJ-UHFFFAOYSA-N
XLogP3.20
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 45244967) is 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1csc(C(C)NC(=O)Nc2nnc(C(F)(F)F)s2)n1.
What is the InChIKey of 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is REJPEIHROXYQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N5OS2/c1-4-3-20-6(14-4)5(2)15-8(19)16-9-18-17-7(21-9)10(11,12)13/h3,5H,1-2H3,(H2,15,16,18,19).
What are the key properties of 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 337.35 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 45244967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).