1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea

C11H21N3O4S — CID 3587078

IUPAC1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea
SMILESC=CCNC(=O)NC(=O)N(CCCCC)S(C)(=O)=O
InChIInChI=1S/C11H21N3O4S/c1-4-6-7-9-14(19(3,17)18)11(16)13-10(15)12-8-5-2/h5H,2,4,6-9H2,1,3H3,(H2,12,13,15,16)
InChIKeyXCCWOWDRVCGFSM-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.04
Rot. Bonds7

About 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea

1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea (PubChem CID 3587078) has the molecular formula C11H21N3O4S and a molecular weight of 291.37 g/mol. Its IUPAC name is 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea.

Molecular Properties

Compound Name1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea
PubChem CID3587078
Molecular FormulaC11H21N3O4S
Molecular Weight291.37 g/mol
Exact Mass291.13
IUPAC Name1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea
SMILESC=CCNC(=O)NC(=O)N(CCCCC)S(C)(=O)=O
InChIInChI=1S/C11H21N3O4S/c1-4-6-7-9-14(19(3,17)18)11(16)13-10(15)12-8-5-2/h5H,2,4,6-9H2,1,3H3,(H2,12,13,15,16)
InChIKeyXCCWOWDRVCGFSM-UHFFFAOYSA-N
XLogP1.04
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea?
The IUPAC name of 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea (CID 3587078) is 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea.
What is the SMILES notation for 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea?
The canonical SMILES for 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea is C=CCNC(=O)NC(=O)N(CCCCC)S(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea?
The InChIKey is XCCWOWDRVCGFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S/c1-4-6-7-9-14(19(3,17)18)11(16)13-10(15)12-8-5-2/h5H,2,4,6-9H2,1,3H3,(H2,12,13,15,16).
What are the key properties of 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea?
1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea has a molecular weight of 291.37 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1-pentyl-3-(prop-2-enylcarbamoyl)urea is sourced from PubChem (CID 3587078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).