1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea

C20H40N2O2S2 — CID 161010627

IUPAC1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea
SMILESCC(C)(C)CCCCCCCNC(=O)NCCSSCC(=O)C(C)(C)C
InChIInChI=1S/C20H40N2O2S2/c1-19(2,3)12-10-8-7-9-11-13-21-18(24)22-14-15-25-26-16-17(23)20(4,5)6/h7-16H2,1-6H3,(H2,21,22,24)
InChIKeyFGWKADGFUHGQLT-UHFFFAOYSA-N
MW404.69 g/mol
LogP5.67
Rot. Bonds13

About 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea

1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea (PubChem CID 161010627) has the molecular formula C20H40N2O2S2 and a molecular weight of 404.69 g/mol. Its IUPAC name is 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea.

Molecular Properties

Compound Name1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea
PubChem CID161010627
Molecular FormulaC20H40N2O2S2
Molecular Weight404.69 g/mol
Exact Mass404.25
IUPAC Name1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea
SMILESCC(C)(C)CCCCCCCNC(=O)NCCSSCC(=O)C(C)(C)C
InChIInChI=1S/C20H40N2O2S2/c1-19(2,3)12-10-8-7-9-11-13-21-18(24)22-14-15-25-26-16-17(23)20(4,5)6/h7-16H2,1-6H3,(H2,21,22,24)
InChIKeyFGWKADGFUHGQLT-UHFFFAOYSA-N
XLogP5.67
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea?
The IUPAC name of 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea (CID 161010627) is 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea.
What is the SMILES notation for 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea?
The canonical SMILES for 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea is CC(C)(C)CCCCCCCNC(=O)NCCSSCC(=O)C(C)(C)C.
What is the InChIKey of 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea?
The InChIKey is FGWKADGFUHGQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O2S2/c1-19(2,3)12-10-8-7-9-11-13-21-18(24)22-14-15-25-26-16-17(23)20(4,5)6/h7-16H2,1-6H3,(H2,21,22,24).
What are the key properties of 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea?
1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea has a molecular weight of 404.69 g/mol, XLogP of 5.67, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethylnonyl)-3-[2-[(3,3-dimethyl-2-oxobutyl)disulfanyl]ethyl]urea is sourced from PubChem (CID 161010627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).