1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea

C21H19IN2S — CID 3252707

IUPAC1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea
SMILESS=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1I
InChIInChI=1S/C21H19IN2S/c22-19-13-7-8-14-20(19)24-21(25)23-15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H2,23,24,25)
InChIKeyXHDHHGWHHIBRJD-UHFFFAOYSA-N
MW458.37 g/mol
LogP5.41
Rot. Bonds5

About 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea

1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea (PubChem CID 3252707) has the molecular formula C21H19IN2S and a molecular weight of 458.37 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea
PubChem CID3252707
Molecular FormulaC21H19IN2S
Molecular Weight458.37 g/mol
Exact Mass458.03
IUPAC Name1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea
SMILESS=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1I
InChIInChI=1S/C21H19IN2S/c22-19-13-7-8-14-20(19)24-21(25)23-15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H2,23,24,25)
InChIKeyXHDHHGWHHIBRJD-UHFFFAOYSA-N
XLogP5.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
potassium N-(2,2-diphenylethyl)carbamodithioate
CID 118002366
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929
1-(2,3-dimethylphenyl)-3-(2-hydroxy-2-phenylethyl)thiourea
CID 4160327
1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea
CID 54757511
1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane
CID 158302343
1-(2-methylpropyl)-3-(2-phenylphenyl)thiourea
CID 19711806
1-phenyl-3-(2-phenylpropyl)thiourea
CID 115570733
1-(2,5-dimethylphenyl)-3-[(2R)-2-hydroxy-2-phenylethyl]thiourea
CID 7028878
3-[(2-iodophenyl)carbamoyl]-4-phenylpentanoate
CID 3397638
methyl 2-[[2-[(2-iodophenyl)carbamothioylamino]acetyl]amino]hexanoate
CID 5101773
2-[[(2-iodophenyl)carbamoylamino]methyl]butanoic acid
CID 65219782

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea?
The IUPAC name of 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea (CID 3252707) is 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea is S=C(NCC(c1ccccc1)c1ccccc1)Nc1ccccc1I.
What is the InChIKey of 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea?
The InChIKey is XHDHHGWHHIBRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IN2S/c22-19-13-7-8-14-20(19)24-21(25)23-15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,18H,15H2,(H2,23,24,25).
What are the key properties of 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea?
1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea has a molecular weight of 458.37 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea is sourced from PubChem (CID 3252707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).