1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea

C13H26N2O2S — CID 111455606

IUPAC1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea
SMILESCCC(CCO)NC(=O)NC1CCCC(SC)C1
InChIInChI=1S/C13H26N2O2S/c1-3-10(7-8-16)14-13(17)15-11-5-4-6-12(9-11)18-2/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17)
InChIKeySOSUSIPCYSKRIT-UHFFFAOYSA-N
MW274.43 g/mol
LogP2.12
Rot. Bonds6

About 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea

1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea (PubChem CID 111455606) has the molecular formula C13H26N2O2S and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea.

Molecular Properties

Compound Name1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea
PubChem CID111455606
Molecular FormulaC13H26N2O2S
Molecular Weight274.43 g/mol
Exact Mass274.17
IUPAC Name1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea
SMILESCCC(CCO)NC(=O)NC1CCCC(SC)C1
InChIInChI=1S/C13H26N2O2S/c1-3-10(7-8-16)14-13(17)15-11-5-4-6-12(9-11)18-2/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17)
InChIKeySOSUSIPCYSKRIT-UHFFFAOYSA-N
XLogP2.12
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111751203
3-amino-N-(3-methylsulfanylcyclohexyl)butanamide;hydrochloride
CID 119794960
1-(4,4-dimethylcyclohexyl)-3-(4-hydroxy-1-methylsulfanylbutan-2-yl)urea
CID 111506844
1-[1-(1-cyclobutylpiperidin-3-yl)ethyl]-3-(1-hydroxypentan-3-yl)urea
CID 110028309
1-(3-hydroxypropyl)-3-[(1R,3S)-3-methylsulfanylcyclopentyl]urea
CID 95968811
2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114124148
(3S)-3-cyclohexyl-N-[(1R,3R)-3-methylsulfanylcyclohexyl]butanamide
CID 100614916
2-[2-[(3-methylsulfanylcyclohexyl)amino]-2-oxoethyl]sulfanylacetic acid
CID 104588508
1-(2-cyclohexylethyl)-3-(1-hydroxypentan-3-yl)urea
CID 111454492
N-(3-methylsulfanylcyclohexyl)-4-(propan-2-ylamino)butanamide
CID 114122906
2-(hydroxymethyl)-N-(3-methylsulfanylcyclohexyl)pyrrolidine-1-carboxamide
CID 111428374
1-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]-3-[(1S,3S)-3-methylsulfanylcyclohexyl]urea
CID 124852996

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea?
The IUPAC name of 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea (CID 111455606) is 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea.
What is the SMILES notation for 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea?
The canonical SMILES for 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea is CCC(CCO)NC(=O)NC1CCCC(SC)C1.
What is the InChIKey of 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea?
The InChIKey is SOSUSIPCYSKRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S/c1-3-10(7-8-16)14-13(17)15-11-5-4-6-12(9-11)18-2/h10-12,16H,3-9H2,1-2H3,(H2,14,15,17).
What are the key properties of 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea?
1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea has a molecular weight of 274.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea is sourced from PubChem (CID 111455606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).