1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea

C13H26N2O2S — CID 96518459

IUPAC1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@H]1CC[C@@H](NC(=O)NCCOCC(C)C)C1
InChIInChI=1S/C13H26N2O2S/c1-10(2)9-17-7-6-14-13(16)15-11-4-5-12(8-11)18-3/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-,12+/m1/s1
InChIKeySCRPERGPENMDPM-NEPJUHHUSA-N
MW274.43 g/mol
LogP2.24
Rot. Bonds7

About 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea

1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea (PubChem CID 96518459) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea.

Molecular Properties

Compound Name1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
PubChem CID96518459
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
SMILESCS[C@H]1CC[C@@H](NC(=O)NCCOCC(C)C)C1
InChIInChI=1S/C13H26N2O2S/c1-10(2)9-17-7-6-14-13(16)15-11-4-5-12(8-11)18-3/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-,12+/m1/s1
InChIKeySCRPERGPENMDPM-NEPJUHHUSA-N
XLogP2.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.24
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-(3-hydroxy-4-methylpentyl)-3-(3-methylsulfanylcyclopentyl)urea
CID 111508784
1-(3-hydroxypropyl)-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
CID 95968811
1-(4-methylcyclohexyl)-3-[3-(2-methylpropoxy)propyl]urea
CID 86927545
(2S)-2-amino-4-methyl-N-(3-methylsulfanylcyclopentyl)pentanamide
CID 103812526
3-methoxy-4-[(3-methylsulfanylcyclopentyl)carbamoylamino]butanoic acid
CID 114124064
1-(2-ethoxyethyl)-2-methyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528808
cis-(1R,3S)-3-(2-ethoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319333
1-cyclopropyl-3-[2-hydroxy-3-(2-methylpropoxy)propyl]urea
CID 55767176
cis-(1R,3S)-3-[2-(2-methoxyethoxy)ethylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 106319589
3-(2-butoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 66032046
cis-(1R,3S)-3-(2-butoxyethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106319606
1-[3-(4-methylpyrazol-1-yl)propyl]-3-[(1S,3S)-3-methylsulfanylcyclopentyl]urea
CID 97008370

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea?
The IUPAC name of 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea (CID 96518459) is 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea.
What is the SMILES notation for 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea?
The canonical SMILES for 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea is CS[C@H]1CC[C@@H](NC(=O)NCCOCC(C)C)C1.
What is the InChIKey of 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea?
The InChIKey is SCRPERGPENMDPM-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-10(2)9-17-7-6-14-13(16)15-11-4-5-12(8-11)18-3/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-,12+/m1/s1.
What are the key properties of 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea?
1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea has a molecular weight of 274.43 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropoxy)ethyl]-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea is sourced from PubChem (CID 96518459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).