1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea

C15H28N2O3S — CID 97005967

IUPAC1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea
SMILESCCC1(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)CCC1
InChIInChI=1S/C15H28N2O3S/c1-3-15(8-5-9-15)11-16-14(18)17-12-6-4-7-13(10-12)21(2,19)20/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t12-,13-/m0/s1
InChIKeyHQIXNDVWTJMKHA-STQMWFEESA-N
MW316.47 g/mol
LogP2.22
Rot. Bonds5

About 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea

1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea (PubChem CID 97005967) has the molecular formula C15H28N2O3S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea
PubChem CID97005967
Molecular FormulaC15H28N2O3S
Molecular Weight316.47 g/mol
Exact Mass316.18
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea
SMILESCCC1(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)CCC1
InChIInChI=1S/C15H28N2O3S/c1-3-15(8-5-9-15)11-16-14(18)17-12-6-4-7-13(10-12)21(2,19)20/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t12-,13-/m0/s1
InChIKeyHQIXNDVWTJMKHA-STQMWFEESA-N
XLogP2.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea (CID 97005967) is 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea is CCC1(CNC(=O)N[C@H]2CCC[C@H](S(C)(=O)=O)C2)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea?
The InChIKey is HQIXNDVWTJMKHA-STQMWFEESA-N. The full InChI is InChI=1S/C15H28N2O3S/c1-3-15(8-5-9-15)11-16-14(18)17-12-6-4-7-13(10-12)21(2,19)20/h12-13H,3-11H2,1-2H3,(H2,16,17,18)/t12-,13-/m0/s1.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea?
1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea has a molecular weight of 316.47 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-3-[(1S,3S)-3-methylsulfonylcyclohexyl]urea is sourced from PubChem (CID 97005967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).