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

C13H17F3N4OS — CID 71941767

IUPAC1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1nnc(C2CC2)s1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H17F3N4OS/c14-13(15,16)8-2-1-3-9(6-8)17-11(21)18-12-20-19-10(22-12)7-4-5-7/h7-9H,1-6H2,(H2,17,18,20,21)
InChIKeyYIUGPWMEVBDLMN-UHFFFAOYSA-N
MW334.37 g/mol
LogP3.66
Rot. Bonds3

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

1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 71941767) has the molecular formula C13H17F3N4OS and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID71941767
Molecular FormulaC13H17F3N4OS
Molecular Weight334.37 g/mol
Exact Mass334.11
IUPAC Name1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1nnc(C2CC2)s1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C13H17F3N4OS/c14-13(15,16)8-2-1-3-9(6-8)17-11(21)18-12-20-19-10(22-12)7-4-5-7/h7-9H,1-6H2,(H2,17,18,20,21)
InChIKeyYIUGPWMEVBDLMN-UHFFFAOYSA-N
XLogP3.66
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-3-[(4S)-spiro[4.5]decan-4-yl]urea
CID 164641573
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-(1-Cyclopentyl-2,2,2-trifluoroethyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 75506326
1-(4-Methylcyclohexyl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]urea
CID 86987801
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 93953971
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R,3R)-3-(trifluoromethyl)cyclohexyl]urea
CID 93953972
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1S,3S)-3-(trifluoromethyl)cyclohexyl]urea
CID 93953973

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 71941767) is 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea is O=C(Nc1nnc(C2CC2)s1)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is YIUGPWMEVBDLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4OS/c14-13(15,16)8-2-1-3-9(6-8)17-11(21)18-12-20-19-10(22-12)7-4-5-7/h7-9H,1-6H2,(H2,17,18,20,21).
What are the key properties of 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 334.37 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 71941767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).