1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea

C11H13F3N4OS — CID 154840024

IUPAC1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(CC(F)(F)F)s1)NC1CC=CCC1
InChIInChI=1S/C11H13F3N4OS/c12-11(13,14)6-8-17-18-10(20-8)16-9(19)15-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,15,16,18,19)
InChIKeyRUAKSWSFHDUCBN-UHFFFAOYSA-N
MW306.31 g/mol
LogP2.87
Rot. Bonds3

About 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea

1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 154840024) has the molecular formula C11H13F3N4OS and a molecular weight of 306.31 g/mol. Its IUPAC name is 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID154840024
Molecular FormulaC11H13F3N4OS
Molecular Weight306.31 g/mol
Exact Mass306.08
IUPAC Name1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(CC(F)(F)F)s1)NC1CC=CCC1
InChIInChI=1S/C11H13F3N4OS/c12-11(13,14)6-8-17-18-10(20-8)16-9(19)15-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,15,16,18,19)
InChIKeyRUAKSWSFHDUCBN-UHFFFAOYSA-N
XLogP2.87
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea (CID 154840024) is 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(CC(F)(F)F)s1)NC1CC=CCC1.
What is the InChIKey of 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is RUAKSWSFHDUCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4OS/c12-11(13,14)6-8-17-18-10(20-8)16-9(19)15-7-4-2-1-3-5-7/h1-2,7H,3-6H2,(H2,15,16,18,19).
What are the key properties of 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea?
1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 306.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohex-3-en-1-yl-3-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 154840024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).