1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea

C33H69N3OS2 — CID 118643274

IUPAC1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea
SMILESCCCCCCCCCCCSCC(CNC(=O)NCCCN(CC)CC)SCCCCCCCCCCC
InChIInChI=1S/C33H69N3OS2/c1-5-9-11-13-15-17-19-21-23-28-38-31-32(39-29-24-22-20-18-16-14-12-10-6-2)30-35-33(37)34-26-25-27-36(7-3)8-4/h32H,5-31H2,1-4H3,(H2,34,35,37)
InChIKeyNATQFXCJUVTECI-UHFFFAOYSA-N
MW588.07 g/mol
LogP9.91
Rot. Bonds31

About 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea

1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea (PubChem CID 118643274) has the molecular formula C33H69N3OS2 and a molecular weight of 588.07 g/mol. Its IUPAC name is 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea.

Molecular Properties

Compound Name1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea
PubChem CID118643274
Molecular FormulaC33H69N3OS2
Molecular Weight588.07 g/mol
Exact Mass587.49
IUPAC Name1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea
SMILESCCCCCCCCCCCSCC(CNC(=O)NCCCN(CC)CC)SCCCCCCCCCCC
InChIInChI=1S/C33H69N3OS2/c1-5-9-11-13-15-17-19-21-23-28-38-31-32(39-29-24-22-20-18-16-14-12-10-6-2)30-35-33(37)34-26-25-27-36(7-3)8-4/h32H,5-31H2,1-4H3,(H2,34,35,37)
InChIKeyNATQFXCJUVTECI-UHFFFAOYSA-N
XLogP9.91
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-bis(undecylsulfanyl)propoxy]-3-[3-(diethylamino)propylamino]propan-2-ol
CID 118643266
1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea
CID 118643242
3-dodecylsulfanylpropyl N-[2-(diethylamino)ethyl]carbamate
CID 118650557
N-[3-[ethyl-[3-(octanoylamino)propyl]amino]propyl]octanamide
CID 102116497
1-[2-(dibutylamino)ethyl]-3-tetradecylurea
CID 139652310
1-ethyl-3-(2-pentylsulfanylethyl)urea
CID 141077298
1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
CID 167732095
1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
CID 10555741
N-[3-(diethylamino)propyl]docosanamide;N-[3-(dimethylamino)propyl]hexadecanamide
CID 175423040
tris(N-[3-(diethylamino)propyl]dodecanamide);phosphoric acid
CID 173139559
5-[3-(diethylamino)propylcarbamoylamino]-4-methylpentanoic acid
CID 82689190
N-[3-(diethylamino)propyl]-2,2-difluoroacetamide
CID 103600714

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea?
The IUPAC name of 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea (CID 118643274) is 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea.
What is the SMILES notation for 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea?
The canonical SMILES for 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea is CCCCCCCCCCCSCC(CNC(=O)NCCCN(CC)CC)SCCCCCCCCCCC.
What is the InChIKey of 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea?
The InChIKey is NATQFXCJUVTECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69N3OS2/c1-5-9-11-13-15-17-19-21-23-28-38-31-32(39-29-24-22-20-18-16-14-12-10-6-2)30-35-33(37)34-26-25-27-36(7-3)8-4/h32H,5-31H2,1-4H3,(H2,34,35,37).
What are the key properties of 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea?
1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea has a molecular weight of 588.07 g/mol, XLogP of 9.91, 31 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea is sourced from PubChem (CID 118643274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).