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

C11H15F3N4OS — CID 86987801

IUPAC1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCC(NC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H15F3N4OS/c1-6-2-4-7(5-3-6)15-9(19)16-10-18-17-8(20-10)11(12,13)14/h6-7H,2-5H2,1H3,(H2,15,16,18,19)
InChIKeyYREKLHHCVSGOQR-UHFFFAOYSA-N
MW308.33 g/mol
LogP3.26
Rot. Bonds2

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

1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 86987801) has the molecular formula C11H15F3N4OS and a molecular weight of 308.33 g/mol. Its IUPAC name is 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID86987801
Molecular FormulaC11H15F3N4OS
Molecular Weight308.33 g/mol
Exact Mass308.09
IUPAC Name1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC1CCC(NC(=O)Nc2nnc(C(F)(F)F)s2)CC1
InChIInChI=1S/C11H15F3N4OS/c1-6-2-4-7(5-3-6)15-9(19)16-10-18-17-8(20-10)11(12,13)14/h6-7H,2-5H2,1H3,(H2,15,16,18,19)
InChIKeyYREKLHHCVSGOQR-UHFFFAOYSA-N
XLogP3.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 72051972
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
CID 164641573
N-[(4-aminocyclohexyl)methyl]-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 59229897
1-(5-Cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 45820941
1-(5-Methyl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 47197684
1-(5-Methyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 47197924
1-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 55695723
3-(5-Cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)urea
CID 56082703
1-(1,2,3,4,4a,5,6,7,8,8a-Decahydronaphthalen-2-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 71941739
1-(5-Cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 71941767
1-[5-(Difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-(3-methylbutan-2-yl)urea
CID 75481981
1-(1-Cyclopentyl-2,2,2-trifluoroethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 75506326

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea (CID 86987801) is 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is CC1CCC(NC(=O)Nc2nnc(C(F)(F)F)s2)CC1.
What is the InChIKey of 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is YREKLHHCVSGOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4OS/c1-6-2-4-7(5-3-6)15-9(19)16-10-18-17-8(20-10)11(12,13)14/h6-7H,2-5H2,1H3,(H2,15,16,18,19).
What are the key properties of 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea?
1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 308.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 86987801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).