1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea

C15H18F6N2O2S — CID 127097937

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
SMILESCCOC(CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC
InChIInChI=1S/C15H18F6N2O2S/c1-3-24-12(25-4-2)8-22-13(26)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h5-7,12H,3-4,8H2,1-2H3,(H2,22,23,26)
InChIKeyXWDPZMFFSKUFHX-UHFFFAOYSA-N
MW404.38 g/mol
LogP4.41
Rot. Bonds7

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea

1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea (PubChem CID 127097937) has the molecular formula C15H18F6N2O2S and a molecular weight of 404.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
PubChem CID127097937
Molecular FormulaC15H18F6N2O2S
Molecular Weight404.38 g/mol
Exact Mass404.10
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea
SMILESCCOC(CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC
InChIInChI=1S/C15H18F6N2O2S/c1-3-24-12(25-4-2)8-22-13(26)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h5-7,12H,3-4,8H2,1-2H3,(H2,22,23,26)
InChIKeyXWDPZMFFSKUFHX-UHFFFAOYSA-N
XLogP4.41
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.38
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-diethoxyethyl)-4-(trifluoromethyl)benzamide
CID 78909661
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-hydroxypropyl)thiourea
CID 127087910
1-[2-[bis[2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]ethyl]amino]ethyl]-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 56590537
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 42625366
1-[3,5-bis(trifluoromethyl)phenyl]-3-tert-butylthiourea
CID 2797638
1-(2,2-diethoxyethyl)-3-(2,5-dimethylphenyl)thiourea
CID 4845404
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-hexylphenyl)thiourea
CID 102145754
1-(2,2-diethoxyethyl)-3-(4,5-dimethoxy-2-pyridinyl)thiourea
CID 10592468
1-[3,5-bis(trifluoromethyl)phenyl]-3-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 7177162
N-(3,3-diethoxypropyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 172894057

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea (CID 127097937) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea is CCOC(CNC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)OCC.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea?
The InChIKey is XWDPZMFFSKUFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6N2O2S/c1-3-24-12(25-4-2)8-22-13(26)23-11-6-9(14(16,17)18)5-10(7-11)15(19,20)21/h5-7,12H,3-4,8H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea has a molecular weight of 404.38 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-(2,2-diethoxyethyl)thiourea is sourced from PubChem (CID 127097937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).