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

C16H17F3N4OS — CID 48764243

IUPAC1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1nc(-c2ccccc2)ns1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H17F3N4OS/c17-16(18,19)11-7-4-8-12(9-11)20-14(24)22-15-21-13(23-25-15)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H2,20,21,22,23,24)
InChIKeyHSRMXEGLYMSGBD-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.45
Rot. Bonds3

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

1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea (PubChem CID 48764243) has the molecular formula C16H17F3N4OS and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
PubChem CID48764243
Molecular FormulaC16H17F3N4OS
Molecular Weight370.40 g/mol
Exact Mass370.11
IUPAC Name1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea
SMILESO=C(Nc1nc(-c2ccccc2)ns1)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C16H17F3N4OS/c17-16(18,19)11-7-4-8-12(9-11)20-14(24)22-15-21-13(23-25-15)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H2,20,21,22,23,24)
InChIKeyHSRMXEGLYMSGBD-UHFFFAOYSA-N
XLogP4.45
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea (CID 48764243) is 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea is O=C(Nc1nc(-c2ccccc2)ns1)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is HSRMXEGLYMSGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4OS/c17-16(18,19)11-7-4-8-12(9-11)20-14(24)22-15-21-13(23-25-15)10-5-2-1-3-6-10/h1-3,5-6,11-12H,4,7-9H2,(H2,20,21,22,23,24).
What are the key properties of 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea?
1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 370.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[3-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 48764243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).