1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea

C15H30N2O2S — CID 111751203

IUPAC1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCCSC1CCCC(NC(=O)NC(CCO)C(C)C)C1
InChIInChI=1S/C15H30N2O2S/c1-4-20-13-7-5-6-12(10-13)16-15(19)17-14(8-9-18)11(2)3/h11-14,18H,4-10H2,1-3H3,(H2,16,17,19)
InChIKeyPKQIEWOSUQYREV-UHFFFAOYSA-N
MW302.48 g/mol
LogP2.76
Rot. Bonds7

About 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea

1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea (PubChem CID 111751203) has the molecular formula C15H30N2O2S and a molecular weight of 302.48 g/mol. Its IUPAC name is 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea.

Molecular Properties

Compound Name1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
PubChem CID111751203
Molecular FormulaC15H30N2O2S
Molecular Weight302.48 g/mol
Exact Mass302.20
IUPAC Name1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea
SMILESCCSC1CCCC(NC(=O)NC(CCO)C(C)C)C1
InChIInChI=1S/C15H30N2O2S/c1-4-20-13-7-5-6-12(10-13)16-15(19)17-14(8-9-18)11(2)3/h11-14,18H,4-10H2,1-3H3,(H2,16,17,19)
InChIKeyPKQIEWOSUQYREV-UHFFFAOYSA-N
XLogP2.76
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.48
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114124148
1-(1-hydroxypentan-3-yl)-3-(3-methylsulfanylcyclohexyl)urea
CID 111455606
1-(3-ethylsulfanylcyclohexyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 111751211
2-[(3-ethylsulfanylcyclopentyl)carbamoylamino]-3-methylbutanoic acid
CID 113364179
1-(1-hydroxy-4-methylpentan-3-yl)-3-(2-propylcyclopropyl)urea
CID 111509411
1-(1-hydroxy-4-methylpentan-3-yl)-3-(1-propylpiperidin-4-yl)urea
CID 111508109
2-amino-N-(3-ethylsulfanylcyclohexyl)acetamide;hydrochloride
CID 119343755
1-cyclohexyl-3-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 79255042
1-[(1S,3R)-3-ethylsulfanylcyclopentyl]-3-[(2R)-1-(4-methylpiperazin-1-yl)propan-2-yl]urea
CID 98773175
N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111997755
3-ethylsulfanyl-N-(2-methylpropyl)cyclohexan-1-amine
CID 115876683
N-(3-ethylsulfanylcyclohexyl)-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 71979355

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The IUPAC name of 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea (CID 111751203) is 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea.
What is the SMILES notation for 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The canonical SMILES for 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea is CCSC1CCCC(NC(=O)NC(CCO)C(C)C)C1.
What is the InChIKey of 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
The InChIKey is PKQIEWOSUQYREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O2S/c1-4-20-13-7-5-6-12(10-13)16-15(19)17-14(8-9-18)11(2)3/h11-14,18H,4-10H2,1-3H3,(H2,16,17,19).
What are the key properties of 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea?
1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea has a molecular weight of 302.48 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfanylcyclohexyl)-3-(1-hydroxy-4-methylpentan-3-yl)urea is sourced from PubChem (CID 111751203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).