3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea

C17H24N2O3S — CID 97058658

IUPAC3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea
SMILESCCS(=O)(=O)CCN(C)C(=O)NC[C@@H]1[C@@H]2Cc3ccccc3[C@H]12
InChIInChI=1S/C17H24N2O3S/c1-3-23(21,22)9-8-19(2)17(20)18-11-15-14-10-12-6-4-5-7-13(12)16(14)15/h4-7,14-16H,3,8-11H2,1-2H3,(H,18,20)/t14-,15+,16-/m0/s1
InChIKeyVZOVKECMIVJIRG-XHSDSOJGSA-N
MW336.46 g/mol
LogP1.65
Rot. Bonds6

About 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea

3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea (PubChem CID 97058658) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea.

Molecular Properties

Compound Name3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea
PubChem CID97058658
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea
SMILESCCS(=O)(=O)CCN(C)C(=O)NC[C@@H]1[C@@H]2Cc3ccccc3[C@H]12
InChIInChI=1S/C17H24N2O3S/c1-3-23(21,22)9-8-19(2)17(20)18-11-15-14-10-12-6-4-5-7-13(12)16(14)15/h4-7,14-16H,3,8-11H2,1-2H3,(H,18,20)/t14-,15+,16-/m0/s1
InChIKeyVZOVKECMIVJIRG-XHSDSOJGSA-N
XLogP1.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea?
The IUPAC name of 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea (CID 97058658) is 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea.
What is the SMILES notation for 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea?
The canonical SMILES for 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea is CCS(=O)(=O)CCN(C)C(=O)NC[C@@H]1[C@@H]2Cc3ccccc3[C@H]12.
What is the InChIKey of 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea?
The InChIKey is VZOVKECMIVJIRG-XHSDSOJGSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-3-23(21,22)9-8-19(2)17(20)18-11-15-14-10-12-6-4-5-7-13(12)16(14)15/h4-7,14-16H,3,8-11H2,1-2H3,(H,18,20)/t14-,15+,16-/m0/s1.
What are the key properties of 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea?
3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea has a molecular weight of 336.46 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]methyl]-1-(2-ethylsulfonylethyl)-1-methylurea is sourced from PubChem (CID 97058658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).