1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea

C42H56N6S2 — CID 54757511

IUPAC1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea
SMILESS=C(NCCCNCCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H56N6S2/c49-41(47-33-39(35-19-7-3-8-20-35)36-21-9-4-10-22-36)45-31-17-29-43-27-15-1-2-16-28-44-30-18-32-46-42(50)48-34-40(37-23-11-5-12-24-37)38-25-13-6-14-26-38/h3-14,19-26,39-40,43-44H,1-2,15-18,27-34H2,(H2,45,47,49)(H2,46,48,50)
InChIKeyVTZOOSXTGGHSOH-UHFFFAOYSA-N
MW709.09 g/mol
LogP7.10
Rot. Bonds23

About 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea

1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea (PubChem CID 54757511) has the molecular formula C42H56N6S2 and a molecular weight of 709.09 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea
PubChem CID54757511
Molecular FormulaC42H56N6S2
Molecular Weight709.09 g/mol
Exact Mass708.40
IUPAC Name1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea
SMILESS=C(NCCCNCCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H56N6S2/c49-41(47-33-39(35-19-7-3-8-20-35)36-21-9-4-10-22-36)45-31-17-29-43-27-15-1-2-16-28-44-30-18-32-46-42(50)48-34-40(37-23-11-5-12-24-37)38-25-13-6-14-26-38/h3-14,19-26,39-40,43-44H,1-2,15-18,27-34H2,(H2,45,47,49)(H2,46,48,50)
InChIKeyVTZOOSXTGGHSOH-UHFFFAOYSA-N
XLogP7.10
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.09
LogP ≤ 57.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane
CID 158302343
1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
CID 127049225
tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[4-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]carbamate
CID 46867526
tert-butyl N-[3-(2,2-diphenylethylcarbamothioylamino)propyl]-N-[3-[3-(2,2-diphenylethylcarbamothioylamino)propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamate
CID 46867527
1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
CID 2108617
potassium N-(2,2-diphenylethyl)carbamodithioate
CID 118002366
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-[3-[3-[[(E)-[amino-(2,2-diphenylethylamino)methylidene]amino]methylamino]propylamino]propyl]-2-(2,2-diphenylethyl)guanidine
CID 59548024
1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea
CID 3252707
N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
1-(1-hydroxy-1-phenylpropan-2-yl)-3-octylthiourea
CID 86049845
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea?
The IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea (CID 54757511) is 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea is S=C(NCCCNCCCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea?
The InChIKey is VTZOOSXTGGHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N6S2/c49-41(47-33-39(35-19-7-3-8-20-35)36-21-9-4-10-22-36)45-31-17-29-43-27-15-1-2-16-28-44-30-18-32-46-42(50)48-34-40(37-23-11-5-12-24-37)38-25-13-6-14-26-38/h3-14,19-26,39-40,43-44H,1-2,15-18,27-34H2,(H2,45,47,49)(H2,46,48,50).
What are the key properties of 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea?
1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea has a molecular weight of 709.09 g/mol, XLogP of 7.10, 23 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diphenylethyl)-3-[3-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea is sourced from PubChem (CID 54757511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).