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

C18H16F3N5O3S2 — CID 2978932

IUPAC1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1
InChIInChI=1S/C18H16F3N5O3S2/c1-2-15-24-25-17(30-15)26-31(28,29)14-8-6-12(7-9-14)22-16(27)23-13-5-3-4-11(10-13)18(19,20)21/h3-10H,2H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyVJJVMXOSSCHUAR-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.56
Rot. Bonds6

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

1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 2978932) has the molecular formula C18H16F3N5O3S2 and a molecular weight of 471.49 g/mol. Its IUPAC name is 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID2978932
Molecular FormulaC18H16F3N5O3S2
Molecular Weight471.49 g/mol
Exact Mass471.06
IUPAC Name1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1
InChIInChI=1S/C18H16F3N5O3S2/c1-2-15-24-25-17(30-15)26-31(28,29)14-8-6-12(7-9-14)22-16(27)23-13-5-3-4-11(10-13)18(19,20)21/h3-10H,2H2,1H3,(H,25,26)(H2,22,23,27)
InChIKeyVJJVMXOSSCHUAR-UHFFFAOYSA-N
XLogP4.56
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 2978932) is 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)s1.
What is the InChIKey of 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is VJJVMXOSSCHUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S2/c1-2-15-24-25-17(30-15)26-31(28,29)14-8-6-12(7-9-14)22-16(27)23-13-5-3-4-11(10-13)18(19,20)21/h3-10H,2H2,1H3,(H,25,26)(H2,22,23,27).
What are the key properties of 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 471.49 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 2978932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).