1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea

C19H41N3OS — CID 118643242

IUPAC1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea
SMILESCCCCCCCCCCCSC(C)CNC(=O)NCCN(C)C
InChIInChI=1S/C19H41N3OS/c1-5-6-7-8-9-10-11-12-13-16-24-18(2)17-21-19(23)20-14-15-22(3)4/h18H,5-17H2,1-4H3,(H2,20,21,23)
InChIKeyWFLHNTKMQHBXEK-UHFFFAOYSA-N
MW359.62 g/mol
LogP4.50
Rot. Bonds16

About 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea

1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea (PubChem CID 118643242) has the molecular formula C19H41N3OS and a molecular weight of 359.62 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea
PubChem CID118643242
Molecular FormulaC19H41N3OS
Molecular Weight359.62 g/mol
Exact Mass359.30
IUPAC Name1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea
SMILESCCCCCCCCCCCSC(C)CNC(=O)NCCN(C)C
InChIInChI=1S/C19H41N3OS/c1-5-6-7-8-9-10-11-12-13-16-24-18(2)17-21-19(23)20-14-15-22(3)4/h18H,5-17H2,1-4H3,(H2,20,21,23)
InChIKeyWFLHNTKMQHBXEK-UHFFFAOYSA-N
XLogP4.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.62
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-hexadecan-8-ylurea
CID 129287958
1-hexyl-3-(2-hydroxypropyl)urea
CID 137320550
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
CID 4984668
1-[2,3-bis(undecylsulfanyl)propyl]-3-[3-(diethylamino)propyl]urea
CID 118643274
1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
CID 10555741
1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
CID 167732095
1-dodecyl-3-[3-[3-(dodecylcarbamoylamino)propyl-methylamino]propyl]urea
CID 101389014
N-[2-(dimethylamino)ethyl]-5-dodecylsulfanyl-4-dodecylsulfinylpentanamide
CID 71474232
1-[2-(dibutylamino)ethyl]-3-tetradecylurea
CID 139652310
1-butyl-3-octylurea
CID 17269600
methyl 3-nonylsulfanylbutanoate
CID 66115524

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea (CID 118643242) is 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea is CCCCCCCCCCCSC(C)CNC(=O)NCCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea?
The InChIKey is WFLHNTKMQHBXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41N3OS/c1-5-6-7-8-9-10-11-12-13-16-24-18(2)17-21-19(23)20-14-15-22(3)4/h18H,5-17H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea?
1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea has a molecular weight of 359.62 g/mol, XLogP of 4.50, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-(2-undecylsulfanylpropyl)urea is sourced from PubChem (CID 118643242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).