1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea

C14H20F3N3OS — CID 97218922

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCCc1cnc(CNC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)s1
InChIInChI=1S/C14H20F3N3OS/c1-2-11-7-18-12(22-11)8-19-13(21)20-10-5-3-4-9(6-10)14(15,16)17/h7,9-10H,2-6,8H2,1H3,(H2,19,20,21)/t9-,10+/m0/s1
InChIKeyOFGYBDVKRPVJPF-VHSXEESVSA-N
MW335.40 g/mol
LogP3.63
Rot. Bonds4

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 97218922) has the molecular formula C14H20F3N3OS and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
PubChem CID97218922
Molecular FormulaC14H20F3N3OS
Molecular Weight335.40 g/mol
Exact Mass335.13
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
SMILESCCc1cnc(CNC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)s1
InChIInChI=1S/C14H20F3N3OS/c1-2-11-7-18-12(22-11)8-19-13(21)20-10-5-3-4-9(6-10)14(15,16)17/h7,9-10H,2-6,8H2,1H3,(H2,19,20,21)/t9-,10+/m0/s1
InChIKeyOFGYBDVKRPVJPF-VHSXEESVSA-N
XLogP3.63
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea (CID 97218922) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea is CCc1cnc(CNC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)s1.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is OFGYBDVKRPVJPF-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20F3N3OS/c1-2-11-7-18-12(22-11)8-19-13(21)20-10-5-3-4-9(6-10)14(15,16)17/h7,9-10H,2-6,8H2,1H3,(H2,19,20,21)/t9-,10+/m0/s1.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 335.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 97218922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).