1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea

C12H24N2O2S — CID 95969251

IUPAC1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea
SMILESCCS[C@@H]1CC[C@H](NC(=O)NCC(C)(C)O)C1
InChIInChI=1S/C12H24N2O2S/c1-4-17-10-6-5-9(7-10)14-11(15)13-8-12(2,3)16/h9-10,16H,4-8H2,1-3H3,(H2,13,14,15)/t9-,10+/m0/s1
InChIKeyZSAHCQWLFXXBAF-VHSXEESVSA-N
MW260.40 g/mol
LogP1.73
Rot. Bonds5

About 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea

1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea (PubChem CID 95969251) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea.

Molecular Properties

Compound Name1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea
PubChem CID95969251
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea
SMILESCCS[C@@H]1CC[C@H](NC(=O)NCC(C)(C)O)C1
InChIInChI=1S/C12H24N2O2S/c1-4-17-10-6-5-9(7-10)14-11(15)13-8-12(2,3)16/h9-10,16H,4-8H2,1-3H3,(H2,13,14,15)/t9-,10+/m0/s1
InChIKeyZSAHCQWLFXXBAF-VHSXEESVSA-N
XLogP1.73
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea?
The IUPAC name of 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea (CID 95969251) is 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea.
What is the SMILES notation for 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea?
The canonical SMILES for 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea is CCS[C@@H]1CC[C@H](NC(=O)NCC(C)(C)O)C1.
What is the InChIKey of 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea?
The InChIKey is ZSAHCQWLFXXBAF-VHSXEESVSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-4-17-10-6-5-9(7-10)14-11(15)13-8-12(2,3)16/h9-10,16H,4-8H2,1-3H3,(H2,13,14,15)/t9-,10+/m0/s1.
What are the key properties of 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea?
1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea has a molecular weight of 260.40 g/mol, XLogP of 1.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-(2-hydroxy-2-methylpropyl)urea is sourced from PubChem (CID 95969251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).