1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea

C18H33N3OS — CID 71971293

IUPAC1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea
SMILESC=C(C)CN1CCC(NC(=O)N(C)C2CCC(SCC)C2)CC1
InChIInChI=1S/C18H33N3OS/c1-5-23-17-7-6-16(12-17)20(4)18(22)19-15-8-10-21(11-9-15)13-14(2)3/h15-17H,2,5-13H2,1,3-4H3,(H,19,22)
InChIKeyQISPKAQQRGWRDI-UHFFFAOYSA-N
MW339.55 g/mol
LogP3.34
Rot. Bonds6

About 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea

1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea (PubChem CID 71971293) has the molecular formula C18H33N3OS and a molecular weight of 339.55 g/mol. Its IUPAC name is 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea
PubChem CID71971293
Molecular FormulaC18H33N3OS
Molecular Weight339.55 g/mol
Exact Mass339.23
IUPAC Name1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea
SMILESC=C(C)CN1CCC(NC(=O)N(C)C2CCC(SCC)C2)CC1
InChIInChI=1S/C18H33N3OS/c1-5-23-17-7-6-16(12-17)20(4)18(22)19-15-8-10-21(11-9-15)13-14(2)3/h15-17H,2,5-13H2,1,3-4H3,(H,19,22)
InChIKeyQISPKAQQRGWRDI-UHFFFAOYSA-N
XLogP3.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.55
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea?
The IUPAC name of 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea (CID 71971293) is 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea is C=C(C)CN1CCC(NC(=O)N(C)C2CCC(SCC)C2)CC1.
What is the InChIKey of 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea?
The InChIKey is QISPKAQQRGWRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3OS/c1-5-23-17-7-6-16(12-17)20(4)18(22)19-15-8-10-21(11-9-15)13-14(2)3/h15-17H,2,5-13H2,1,3-4H3,(H,19,22).
What are the key properties of 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea?
1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea has a molecular weight of 339.55 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylcyclopentyl)-1-methyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]urea is sourced from PubChem (CID 71971293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).