1-heptan-2-yl-3-(2-methylsulfonylethyl)urea

C11H24N2O3S — CID 60603118

IUPAC1-heptan-2-yl-3-(2-methylsulfonylethyl)urea
SMILESCCCCCC(C)NC(=O)NCCS(C)(=O)=O
InChIInChI=1S/C11H24N2O3S/c1-4-5-6-7-10(2)13-11(14)12-8-9-17(3,15)16/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyXLYIUSHATCYKEX-UHFFFAOYSA-N
MW264.39 g/mol
LogP1.30
Rot. Bonds8

About 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea

1-heptan-2-yl-3-(2-methylsulfonylethyl)urea (PubChem CID 60603118) has the molecular formula C11H24N2O3S and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea.

Molecular Properties

Compound Name1-heptan-2-yl-3-(2-methylsulfonylethyl)urea
PubChem CID60603118
Molecular FormulaC11H24N2O3S
Molecular Weight264.39 g/mol
Exact Mass264.15
IUPAC Name1-heptan-2-yl-3-(2-methylsulfonylethyl)urea
SMILESCCCCCC(C)NC(=O)NCCS(C)(=O)=O
InChIInChI=1S/C11H24N2O3S/c1-4-5-6-7-10(2)13-11(14)12-8-9-17(3,15)16/h10H,4-9H2,1-3H3,(H2,12,13,14)
InChIKeyXLYIUSHATCYKEX-UHFFFAOYSA-N
XLogP1.30
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 51.30
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-[(2S)-butan-2-yl]-3-(2-methylsulfonylethyl)urea
CID 94941483
N-(2-methylsulfonylethyl)nonan-2-amine
CID 60920601
1-ethyl-3-[(2S)-octan-2-yl]urea
CID 94866604
1-ethyl-3-octan-2-ylurea
CID 56827686
N-(3-methylsulfonylpropyl)octan-2-amine
CID 61019374
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
1-butyl-3-(3-methylsulfonylpropyl)urea
CID 115597957
1-(1-hydroxypropan-2-yl)-3-octadecylurea
CID 130441437
3-hydroxy-2-(2-methylsulfonylethylcarbamoylamino)propanoic acid
CID 61206300
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
1-hexyl-3-propan-2-ylurea
CID 23264656
5-methoxy-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 81085605

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea?
The IUPAC name of 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea (CID 60603118) is 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea.
What is the SMILES notation for 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea?
The canonical SMILES for 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea is CCCCCC(C)NC(=O)NCCS(C)(=O)=O.
What is the InChIKey of 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea?
The InChIKey is XLYIUSHATCYKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O3S/c1-4-5-6-7-10(2)13-11(14)12-8-9-17(3,15)16/h10H,4-9H2,1-3H3,(H2,12,13,14).
What are the key properties of 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea?
1-heptan-2-yl-3-(2-methylsulfonylethyl)urea has a molecular weight of 264.39 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-3-(2-methylsulfonylethyl)urea is sourced from PubChem (CID 60603118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).