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

C13H18F3N3OS — CID 78874845

IUPAC1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCC1CCCC(N(C)C(=O)Nc2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C13H18F3N3OS/c1-8-4-3-5-9(6-8)19(2)12(20)18-11-17-10(7-21-11)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,18,20)
InChIKeyUCEXUMQZRBTWGV-UHFFFAOYSA-N
MW321.37 g/mol
LogP4.20
Rot. Bonds2

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

1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (PubChem CID 78874845) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
PubChem CID78874845
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea
SMILESCC1CCCC(N(C)C(=O)Nc2nc(C(F)(F)F)cs2)C1
InChIInChI=1S/C13H18F3N3OS/c1-8-4-3-5-9(6-8)19(2)12(20)18-11-17-10(7-21-11)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,18,20)
InChIKeyUCEXUMQZRBTWGV-UHFFFAOYSA-N
XLogP4.20
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea (CID 78874845) is 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is CC1CCCC(N(C)C(=O)Nc2nc(C(F)(F)F)cs2)C1.
What is the InChIKey of 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
The InChIKey is UCEXUMQZRBTWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-8-4-3-5-9(6-8)19(2)12(20)18-11-17-10(7-21-11)13(14,15)16/h7-9H,3-6H2,1-2H3,(H,17,18,20).
What are the key properties of 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea?
1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea has a molecular weight of 321.37 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(3-methylcyclohexyl)-3-[4-(trifluoromethyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 78874845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).