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

C9H8F3N5OS2 — CID 86842176

IUPAC1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ncc(CNC(=O)Nc2nnc(C(F)(F)F)s2)s1
InChIInChI=1S/C9H8F3N5OS2/c1-4-13-2-5(19-4)3-14-7(18)15-8-17-16-6(20-8)9(10,11)12/h2H,3H2,1H3,(H2,14,15,17,18)
InChIKeyIKAVAFQEYHAQMH-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.64
Rot. Bonds3

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

1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86842176) has the molecular formula C9H8F3N5OS2 and a molecular weight of 323.33 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID86842176
Molecular FormulaC9H8F3N5OS2
Molecular Weight323.33 g/mol
Exact Mass323.01
IUPAC Name1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCc1ncc(CNC(=O)Nc2nnc(C(F)(F)F)s2)s1
InChIInChI=1S/C9H8F3N5OS2/c1-4-13-2-5(19-4)3-14-7(18)15-8-17-16-6(20-8)9(10,11)12/h2H,3H2,1H3,(H2,14,15,17,18)
InChIKeyIKAVAFQEYHAQMH-UHFFFAOYSA-N
XLogP2.64
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 86842176) is 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is Cc1ncc(CNC(=O)Nc2nnc(C(F)(F)F)s2)s1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is IKAVAFQEYHAQMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N5OS2/c1-4-13-2-5(19-4)3-14-7(18)15-8-17-16-6(20-8)9(10,11)12/h2H,3H2,1H3,(H2,14,15,17,18).
What are the key properties of 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 323.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86842176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).