1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea

C16H18F3N3O2S — CID 3404421

IUPAC1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESN#CCCN(CC1CCCO1)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3O2S/c17-16(18,19)25-14-6-4-12(5-7-14)21-15(23)22(9-2-8-20)11-13-3-1-10-24-13/h4-7,13H,1-3,9-11H2,(H,21,23)
InChIKeySAUBAFZUPBDYKN-UHFFFAOYSA-N
MW373.40 g/mol
LogP4.23
Rot. Bonds6

About 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea

1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 3404421) has the molecular formula C16H18F3N3O2S and a molecular weight of 373.40 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID3404421
Molecular FormulaC16H18F3N3O2S
Molecular Weight373.40 g/mol
Exact Mass373.11
IUPAC Name1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea
SMILESN#CCCN(CC1CCCO1)C(=O)Nc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3O2S/c17-16(18,19)25-14-6-4-12(5-7-14)21-15(23)22(9-2-8-20)11-13-3-1-10-24-13/h4-7,13H,1-3,9-11H2,(H,21,23)
InChIKeySAUBAFZUPBDYKN-UHFFFAOYSA-N
XLogP4.23
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea (CID 3404421) is 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea is N#CCCN(CC1CCCO1)C(=O)Nc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is SAUBAFZUPBDYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2S/c17-16(18,19)25-14-6-4-12(5-7-14)21-15(23)22(9-2-8-20)11-13-3-1-10-24-13/h4-7,13H,1-3,9-11H2,(H,21,23).
What are the key properties of 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea?
1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 373.40 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-[4-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 3404421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).