1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea

C18H36N2O2S2 — CID 159485021

IUPAC1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea
SMILESCCCCCCCCCC(=O)CCCSSCCNC(=O)NCC
InChIInChI=1S/C18H36N2O2S2/c1-3-5-6-7-8-9-10-12-17(21)13-11-15-23-24-16-14-20-18(22)19-4-2/h3-16H2,1-2H3,(H2,19,20,22)
InChIKeyQLPVWOBZNNZVOQ-UHFFFAOYSA-N
MW376.63 g/mol
LogP5.18
Rot. Bonds17

About 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea

1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea (PubChem CID 159485021) has the molecular formula C18H36N2O2S2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea
PubChem CID159485021
Molecular FormulaC18H36N2O2S2
Molecular Weight376.63 g/mol
Exact Mass376.22
IUPAC Name1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea
SMILESCCCCCCCCCC(=O)CCCSSCCNC(=O)NCC
InChIInChI=1S/C18H36N2O2S2/c1-3-5-6-7-8-9-10-12-17(21)13-11-15-23-24-16-14-20-18(22)19-4-2/h3-16H2,1-2H3,(H2,19,20,22)
InChIKeyQLPVWOBZNNZVOQ-UHFFFAOYSA-N
XLogP5.18
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-3-[4-[4-(hexylcarbamoylamino)butyldisulfanyl]butyl]urea
CID 167732095
N-ethyl-3-(3-oxododecyldisulfanyl)propanamide
CID 159526154
1-ethyl-3-(2-pentylsulfanylethyl)urea
CID 141077298
N-[2-(hexyldisulfanyl)ethyl]butanamide
CID 169285624
pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
pentacosan-7-one
CID 54551687
nonatriacontane-8,29-dione
CID 150237018
1-(3-oxopentyldisulfanyl)undecan-3-one
CID 159485018
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
octacosan-8-one
CID 86052342

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea?
The IUPAC name of 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea (CID 159485021) is 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea?
The canonical SMILES for 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea is CCCCCCCCCC(=O)CCCSSCCNC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea?
The InChIKey is QLPVWOBZNNZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O2S2/c1-3-5-6-7-8-9-10-12-17(21)13-11-15-23-24-16-14-20-18(22)19-4-2/h3-16H2,1-2H3,(H2,19,20,22).
What are the key properties of 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea?
1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea has a molecular weight of 376.63 g/mol, XLogP of 5.18, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-oxotridecyldisulfanyl)ethyl]urea is sourced from PubChem (CID 159485021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).