1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid

C11H14F3N3O2S — CID 172846453

IUPAC1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid
SMILESNCCNC(=S)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N3S.C2HF3O2/c10-6-7-11-9(13)12-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5H,6-7,10H2,(H2,11,12,13);(H,6,7)
InChIKeyXMISRIYUEDVCHN-UHFFFAOYSA-N
MW309.31 g/mol
LogP1.57
Rot. Bonds3

About 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid

1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid (PubChem CID 172846453) has the molecular formula C11H14F3N3O2S and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid
PubChem CID172846453
Molecular FormulaC11H14F3N3O2S
Molecular Weight309.31 g/mol
Exact Mass309.08
IUPAC Name1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid
SMILESNCCNC(=S)Nc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H13N3S.C2HF3O2/c10-6-7-11-9(13)12-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5H,6-7,10H2,(H2,11,12,13);(H,6,7)
InChIKeyXMISRIYUEDVCHN-UHFFFAOYSA-N
XLogP1.57
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
phenylhydrazine;bis(2,2,2-trifluoroacetic acid)
CID 162301576
1-(2-methylsulfonylethyl)-3-phenylthiourea
CID 48839854
1-(2-ethylsulfonylethyl)-3-phenylthiourea
CID 113230875
dimethyl-[2-(phenylcarbamothioylamino)ethyl]azanium
CID 4745810
N-(2-aminoethyl)-N'-[4-(trifluoromethyl)phenyl]oxamide
CID 43315998
N-(2-aminoethyl)-2-(phenylcarbamoylamino)propanamide;hydrochloride
CID 119383618
2,2,2-trifluoro-N-methyl-N-[(2S)-3-methyl-1-(phenylcarbamothioylamino)butan-2-yl]acetamide
CID 162536692
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882
3-fluoro-N-phenylpropanamide
CID 70366284

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid (CID 172846453) is 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid is NCCNC(=S)Nc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid?
The InChIKey is XMISRIYUEDVCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S.C2HF3O2/c10-6-7-11-9(13)12-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5H,6-7,10H2,(H2,11,12,13);(H,6,7).
What are the key properties of 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid?
1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid has a molecular weight of 309.31 g/mol, XLogP of 1.57, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-phenylthiourea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172846453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).