1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane

C41H56N6S2 — CID 158302343

IUPAC1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane
SMILESC.S=C(NCCCNCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H52N6S2.CH4/c47-39(45-31-37(33-17-5-1-6-18-33)34-19-7-2-8-20-34)43-29-15-27-41-25-13-14-26-42-28-16-30-44-40(48)46-32-38(35-21-9-3-10-22-35)36-23-11-4-12-24-36;/h1-12,17-24,37-38,41-42H,13-16,25-32H2,(H2,43,45,47)(H2,44,46,48);1H4
InChIKeyGMQMBZCIDABSDM-UHFFFAOYSA-N
MW697.08 g/mol
LogP6.95
Rot. Bonds21

About 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane

1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane (PubChem CID 158302343) has the molecular formula C41H56N6S2 and a molecular weight of 697.08 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane
PubChem CID158302343
Molecular FormulaC41H56N6S2
Molecular Weight697.08 g/mol
Exact Mass696.40
IUPAC Name1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane
SMILESC.S=C(NCCCNCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H52N6S2.CH4/c47-39(45-31-37(33-17-5-1-6-18-33)34-19-7-2-8-20-34)43-29-15-27-41-25-13-14-26-42-28-16-30-44-40(48)46-32-38(35-21-9-3-10-22-35)36-23-11-4-12-24-36;/h1-12,17-24,37-38,41-42H,13-16,25-32H2,(H2,43,45,47)(H2,44,46,48);1H4
InChIKeyGMQMBZCIDABSDM-UHFFFAOYSA-N
XLogP6.95
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.08
LogP ≤ 56.95
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-[6-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]hexylamino]propyl]thiourea
CID 54757511
1-benzhydryl-3-[3-[5-[3-(benzhydrylcarbamothioylamino)propylamino]pentylamino]propyl]thiourea;dihydrochloride
CID 127049225
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
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
potassium N-(2,2-diphenylethyl)carbamodithioate
CID 118002366
1-[3-[3-[[(E)-[amino-(2,2-diphenylethylamino)methylidene]amino]methylamino]propylamino]propyl]-2-(2,2-diphenylethyl)guanidine
CID 59548024
1-butyl-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]thiourea
CID 2108617
1-(2,2-diphenylethyl)-3-(2-iodophenyl)thiourea
CID 3252707
N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
1-(4-tert-butylphenyl)-3-(2,2-diphenylethyl)thiourea
CID 3281911
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-(3-hydroxypropyl)-3-(2-phenylethyl)thiourea
CID 2171228

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane?
The IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane (CID 158302343) is 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane is C.S=C(NCCCNCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane?
The InChIKey is GMQMBZCIDABSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6S2.CH4/c47-39(45-31-37(33-17-5-1-6-18-33)34-19-7-2-8-20-34)43-29-15-27-41-25-13-14-26-42-28-16-30-44-40(48)46-32-38(35-21-9-3-10-22-35)36-23-11-4-12-24-36;/h1-12,17-24,37-38,41-42H,13-16,25-32H2,(H2,43,45,47)(H2,44,46,48);1H4.
What are the key properties of 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane?
1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane has a molecular weight of 697.08 g/mol, XLogP of 6.95, 21 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-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea;methane is sourced from PubChem (CID 158302343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).