3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea

C8H15F3N2S — CID 116507904

IUPAC3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCCCN(CC(F)(F)F)C(=S)NCC
InChIInChI=1S/C8H15F3N2S/c1-3-5-13(6-8(9,10)11)7(14)12-4-2/h3-6H2,1-2H3,(H,12,14)
InChIKeyIQGGZMSCUSYCLP-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.16
Rot. Bonds4

About 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea

3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea (PubChem CID 116507904) has the molecular formula C8H15F3N2S and a molecular weight of 228.28 g/mol. Its IUPAC name is 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea
PubChem CID116507904
Molecular FormulaC8H15F3N2S
Molecular Weight228.28 g/mol
Exact Mass228.09
IUPAC Name3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea
SMILESCCCN(CC(F)(F)F)C(=S)NCC
InChIInChI=1S/C8H15F3N2S/c1-3-5-13(6-8(9,10)11)7(14)12-4-2/h3-6H2,1-2H3,(H,12,14)
InChIKeyIQGGZMSCUSYCLP-UHFFFAOYSA-N
XLogP2.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Tributylthiourea
CID 3032425
3-Butyl-1,1-diethylthiourea
CID 10352470
1,1-Diethyl-3-propylthiourea
CID 19652944
3-Methyl-1,1-dipropylthiourea
CID 11332770
1,1,3-Tripropylthiourea
CID 19653017
1,1-Dimethyl-3-(2,2,2-trifluoroethyl) thiourea
CID 21962664
1-Propyl-3-(2,2,2-trifluoroethyl)thiourea
CID 54347107
1-(2,2-Dimethylpropyl)-3-(2,2,3,3,3-pentafluoropropyl)thiourea
CID 89181291
1-Ethyl-3-(2,2,2-trifluoroethyl)thiourea
CID 121599085
(3,3,3-Trifluoropropyl)thiouronium iodide
CID 136330135
3,3,3-Trifluoropropylthiourea;hydroiodide
CID 171928939
1,1-Dibutyl-3-ethylthiourea
CID 19653167

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea (CID 116507904) is 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea is CCCN(CC(F)(F)F)C(=S)NCC.
What is the InChIKey of 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is IQGGZMSCUSYCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F3N2S/c1-3-5-13(6-8(9,10)11)7(14)12-4-2/h3-6H2,1-2H3,(H,12,14).
What are the key properties of 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea?
3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 228.28 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-propyl-1-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 116507904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).