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

C40H52N6S2 — CID 46868345

IUPAC1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
SMILESS=C(NCCCNCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H52N6S2/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)
InChIKeyCJCVKTXJOHVYGH-UHFFFAOYSA-N
MW681.03 g/mol
LogP6.32
Rot. Bonds21

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

1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea (PubChem CID 46868345) has the molecular formula C40H52N6S2 and a molecular weight of 681.03 g/mol. Its IUPAC name is 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea.

Molecular Properties

Compound Name1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
PubChem CID46868345
Molecular FormulaC40H52N6S2
Molecular Weight681.03 g/mol
Exact Mass680.37
IUPAC Name1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea
SMILESS=C(NCCCNCCCCNCCCNC(=S)NCC(c1ccccc1)c1ccccc1)NCC(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H52N6S2/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)
InChIKeyCJCVKTXJOHVYGH-UHFFFAOYSA-N
XLogP6.32
TPSA72.18 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.03
LogP ≤ 56.32
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-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
The IUPAC name of 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea (CID 46868345) is 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea.
What is the SMILES notation for 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
The canonical SMILES for 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea is 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?
The InChIKey is CJCVKTXJOHVYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N6S2/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).
What are the key properties of 1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea?
1-(2,2-diphenylethyl)-3-[3-[4-[3-(2,2-diphenylethylcarbamothioylamino)propylamino]butylamino]propyl]thiourea has a molecular weight of 681.03 g/mol, XLogP of 6.32, 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 is sourced from PubChem (CID 46868345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).