1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea

C24H46N2O2S — CID 57148900

IUPAC1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea
SMILESCCCCCCCCC=CCCCCC(NC(=O)NC)C(C)C(CC(C)=O)SC
InChIInChI=1S/C24H46N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26-24(28)25-4)21(3)23(29-5)19-20(2)27/h13-14,21-23H,6-12,15-19H2,1-5H3,(H2,25,26,28)
InChIKeyDCNIBRLJDCGISU-UHFFFAOYSA-N
MW426.71 g/mol
LogP6.50
Rot. Bonds18

About 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea

1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea (PubChem CID 57148900) has the molecular formula C24H46N2O2S and a molecular weight of 426.71 g/mol. Its IUPAC name is 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea.

Molecular Properties

Compound Name1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea
PubChem CID57148900
Molecular FormulaC24H46N2O2S
Molecular Weight426.71 g/mol
Exact Mass426.33
IUPAC Name1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea
SMILESCCCCCCCCC=CCCCCC(NC(=O)NC)C(C)C(CC(C)=O)SC
InChIInChI=1S/C24H46N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26-24(28)25-4)21(3)23(29-5)19-20(2)27/h13-14,21-23H,6-12,15-19H2,1-5H3,(H2,25,26,28)
InChIKeyDCNIBRLJDCGISU-UHFFFAOYSA-N
XLogP6.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.71
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-propan-2-yl-4-propan-2-ylsulfanylicos-11-en-2-one
CID 57171345
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
(E)-2-methylheptadec-7-ene
CID 173124832
(Z)-22-methyltricos-9-ene
CID 152752766
2-methylhenicos-9-ene
CID 54211724
(E)-2-methylheptadec-8-ene
CID 20541049
3-propan-2-ylhenicos-12-enoic acid
CID 54379692
(Z)-3-hydroxyhexadec-10-enoic acid
CID 164665006
(Z)-11-methyldodec-5-ene
CID 159147265
acetic acid;(E)-tetradec-7-ene
CID 174697247
2-dodec-6-enylbutanedioic acid
CID 174779156

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea?
The IUPAC name of 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea (CID 57148900) is 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea.
What is the SMILES notation for 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea?
The canonical SMILES for 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea is CCCCCCCCC=CCCCCC(NC(=O)NC)C(C)C(CC(C)=O)SC.
What is the InChIKey of 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea?
The InChIKey is DCNIBRLJDCGISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N2O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26-24(28)25-4)21(3)23(29-5)19-20(2)27/h13-14,21-23H,6-12,15-19H2,1-5H3,(H2,25,26,28).
What are the key properties of 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea?
1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea has a molecular weight of 426.71 g/mol, XLogP of 6.50, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(5-methyl-4-methylsulfanyl-2-oxoicos-11-en-6-yl)urea is sourced from PubChem (CID 57148900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).