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

C20H21F4N3O2S — CID 4866990

IUPAC1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea
SMILESCCc1ccccc1NC(=S)NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C20H21F4N3O2S/c1-2-14-7-3-4-9-16(14)25-19(30)27-26-17(28)15-8-5-6-13(10-15)11-29-12-20(23,24)18(21)22/h3-10,18H,2,11-12H2,1H3,(H,26,28)(H2,25,27,30)
InChIKeyGTRJKJLXAOQKKV-UHFFFAOYSA-N
MW443.47 g/mol
LogP4.30
Rot. Bonds8

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

1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea (PubChem CID 4866990) has the molecular formula C20H21F4N3O2S and a molecular weight of 443.47 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea
PubChem CID4866990
Molecular FormulaC20H21F4N3O2S
Molecular Weight443.47 g/mol
Exact Mass443.13
IUPAC Name1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea
SMILESCCc1ccccc1NC(=S)NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C20H21F4N3O2S/c1-2-14-7-3-4-9-16(14)25-19(30)27-26-17(28)15-8-5-6-13(10-15)11-29-12-20(23,24)18(21)22/h3-10,18H,2,11-12H2,1H3,(H,26,28)(H2,25,27,30)
InChIKeyGTRJKJLXAOQKKV-UHFFFAOYSA-N
XLogP4.30
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.30
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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Related Compounds

N-(1-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19405030
N-(2,4-dimethyl-6-oxo-1-pyridinyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 4775827
1-ethyl-N-methyl-4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-3-carboxamide
CID 19410736
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19285860
2-(2-bromophenyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]acetamide
CID 86890323
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19401967
3-(2,2,3,3-tetrafluoropropoxymethyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 19282185
1-(2-ethylphenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8000945
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19400086
N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19286751
[(5S)-3,5-bis(difluoromethyl)-5-hydroxy-4H-pyrazol-1-yl]-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]methanone
CID 40737946
3-(chloromethyl)-N-[2-(ethoxymethyl)phenyl]benzamide
CID 43695560

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea?
The IUPAC name of 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea (CID 4866990) is 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea is CCc1ccccc1NC(=S)NNC(=O)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea?
The InChIKey is GTRJKJLXAOQKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3O2S/c1-2-14-7-3-4-9-16(14)25-19(30)27-26-17(28)15-8-5-6-13(10-15)11-29-12-20(23,24)18(21)22/h3-10,18H,2,11-12H2,1H3,(H,26,28)(H2,25,27,30).
What are the key properties of 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea?
1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea has a molecular weight of 443.47 g/mol, XLogP of 4.30, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]thiourea is sourced from PubChem (CID 4866990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).