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

C18H21F3N4OS — CID 55696045

IUPAC3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C18H21F3N4OS/c1-25(11-12-7-9-14(10-8-12)18(19,20)21)17(26)22-16-24-23-15(27-16)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,22,24,26)
InChIKeyMDKRFXRCURMWSP-UHFFFAOYSA-N
MW398.45 g/mol
LogP5.27
Rot. Bonds4

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

3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 55696045) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID55696045
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C18H21F3N4OS/c1-25(11-12-7-9-14(10-8-12)18(19,20)21)17(26)22-16-24-23-15(27-16)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,22,24,26)
InChIKeyMDKRFXRCURMWSP-UHFFFAOYSA-N
XLogP5.27
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea with MolForge

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Related Compounds

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N-(5-cyclopentyl-1,3,4-thiadiazol-2-yl)-2-[3-(dimethylamino)phenyl]acetamide
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CID 1400151
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CID 684814
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CID 52507884
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-methoxybenzamide
CID 803244
3-(5-cyclobutyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methyl]urea
CID 45214032
1-methyl-3-[2-[(2R)-oxan-2-yl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]urea
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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 55696045) is 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Nc1nnc(C2CCCCC2)s1.
What is the InChIKey of 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is MDKRFXRCURMWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-25(11-12-7-9-14(10-8-12)18(19,20)21)17(26)22-16-24-23-15(27-16)13-5-3-2-4-6-13/h7-10,13H,2-6,11H2,1H3,(H,22,24,26).
What are the key properties of 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 398.45 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 55696045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).