1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea

C42H56N6S2 — CID 46868211

IUPAC1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
SMILESS=C(NCCCNCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H56N6S2/c49-41(47-33-25-39(35-17-5-1-6-18-35)36-19-7-2-8-20-36)45-31-15-29-43-27-13-14-28-44-30-16-32-46-42(50)48-34-26-40(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-12,17-24,39-40,43-44H,13-16,25-34H2,(H2,45,47,49)(H2,46,48,50)
InChIKeyRXTRQBQUOYGUBH-UHFFFAOYSA-N
MW709.09 g/mol
LogP7.10
Rot. Bonds23

About 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea

1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea (PubChem CID 46868211) has the molecular formula C42H56N6S2 and a molecular weight of 709.09 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
PubChem CID46868211
Molecular FormulaC42H56N6S2
Molecular Weight709.09 g/mol
Exact Mass708.40
IUPAC Name1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
SMILESS=C(NCCCNCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C42H56N6S2/c49-41(47-33-25-39(35-17-5-1-6-18-35)36-19-7-2-8-20-36)45-31-15-29-43-27-13-14-28-44-30-16-32-46-42(50)48-34-26-40(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-12,17-24,39-40,43-44H,13-16,25-34H2,(H2,45,47,49)(H2,46,48,50)
InChIKeyRXTRQBQUOYGUBH-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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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea (CID 46868211) is 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea is S=C(NCCCNCCCCNCCCNC(=S)NCCC(c1ccccc1)c1ccccc1)NCCC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
The InChIKey is RXTRQBQUOYGUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N6S2/c49-41(47-33-25-39(35-17-5-1-6-18-35)36-19-7-2-8-20-36)45-31-15-29-43-27-13-14-28-44-30-16-32-46-42(50)48-34-26-40(37-21-9-3-10-22-37)38-23-11-4-12-24-38/h1-12,17-24,39-40,43-44H,13-16,25-34H2,(H2,45,47,49)(H2,46,48,50).
What are the key properties of 1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
1-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]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-(3,3-diphenylpropyl)-3-[3-[4-[3-(3,3-diphenylpropylcarbamothioylamino)propylamino]butylamino]propyl]thiourea is sourced from PubChem (CID 46868211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).