1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

C13H26N2O2S — CID 111840878

IUPAC1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)NC1CCCC1(C)C
InChIInChI=1S/C13H26N2O2S/c1-9(10(8-16)18-4)14-12(17)15-11-6-5-7-13(11,2)3/h9-11,16H,5-8H2,1-4H3,(H2,14,15,17)
InChIKeyDONYLMKWMHXHCW-UHFFFAOYSA-N
MW274.43 g/mol
LogP1.98
Rot. Bonds5

About 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea

1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (PubChem CID 111840878) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
PubChem CID111840878
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea
SMILESCSC(CO)C(C)NC(=O)NC1CCCC1(C)C
InChIInChI=1S/C13H26N2O2S/c1-9(10(8-16)18-4)14-12(17)15-11-6-5-7-13(11,2)3/h9-11,16H,5-8H2,1-4H3,(H2,14,15,17)
InChIKeyDONYLMKWMHXHCW-UHFFFAOYSA-N
XLogP1.98
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylcyclopentyl)-3-[2-(hydroxymethyl)-2-methylcyclopentyl]urea
CID 111841148
1-(2,2-dimethylcyclopentyl)-3-(3-hydroxybutyl)urea
CID 111841130
5-[(2,2-dimethylcyclopentyl)carbamoylamino]-3-methyl-5-oxopentanoic acid
CID 79878603
2-chloro-N-(2,2-dimethylcyclopentyl)acetamide
CID 79872044
N-(2,2-dimethylcyclopentyl)propanamide;ethane
CID 171523007
2-cyclopropyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)propanamide
CID 103801532
1-(2,2-dimethylcyclopentyl)-3-[2-(2-hydroxyethyl)-4-methylpentyl]urea
CID 111841147
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-4-methylpiperidine-4-carboxamide
CID 106161649
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-(thian-4-yl)acetamide
CID 103801422
3-[(2,2-dimethylcyclopentyl)amino]-3-oxopropanoic acid
CID 79873237
(2S)-2-[(2,2-dimethylcyclohexyl)carbamoylamino]hexanoic acid
CID 107146309
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-(propan-2-ylamino)propanamide
CID 106161447

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The IUPAC name of 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea (CID 111840878) is 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea.
What is the SMILES notation for 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The canonical SMILES for 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is CSC(CO)C(C)NC(=O)NC1CCCC1(C)C.
What is the InChIKey of 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
The InChIKey is DONYLMKWMHXHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-9(10(8-16)18-4)14-12(17)15-11-6-5-7-13(11,2)3/h9-11,16H,5-8H2,1-4H3,(H2,14,15,17).
What are the key properties of 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea?
1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea has a molecular weight of 274.43 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylcyclopentyl)-3-(4-hydroxy-3-methylsulfanylbutan-2-yl)urea is sourced from PubChem (CID 111840878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).