1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea

C14H17F4N3O2S — CID 5044872

IUPAC1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C14H17F4N3O2S/c1-2-19-13(24)21-20-11(22)10-5-3-4-9(6-10)7-23-8-14(17,18)12(15)16/h3-6,12H,2,7-8H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyDGAJWMUOHHHUSY-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.23
Rot. Bonds7

About 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea

1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea (PubChem CID 5044872) has the molecular formula C14H17F4N3O2S and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea
PubChem CID5044872
Molecular FormulaC14H17F4N3O2S
Molecular Weight367.37 g/mol
Exact Mass367.10
IUPAC Name1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea
SMILESCCNC(=S)NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C14H17F4N3O2S/c1-2-19-13(24)21-20-11(22)10-5-3-4-9(6-10)7-23-8-14(17,18)12(15)16/h3-6,12H,2,7-8H2,1H3,(H,20,22)(H2,19,21,24)
InChIKeyDGAJWMUOHHHUSY-UHFFFAOYSA-N
XLogP2.23
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea (CID 5044872) is 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea is CCNC(=S)NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea?
The InChIKey is DGAJWMUOHHHUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O2S/c1-2-19-13(24)21-20-11(22)10-5-3-4-9(6-10)7-23-8-14(17,18)12(15)16/h3-6,12H,2,7-8H2,1H3,(H,20,22)(H2,19,21,24).
What are the key properties of 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea?
1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea has a molecular weight of 367.37 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 5044872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).