1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea

C13H26N2OS — CID 167076650

IUPAC1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea
SMILESCCNC(=O)N[C@@H]1CCC[C@@H](CC(C)SC)C1
InChIInChI=1S/C13H26N2OS/c1-4-14-13(16)15-12-7-5-6-11(9-12)8-10(2)17-3/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t10?,11-,12+/m0/s1
InChIKeyCWWOURIYSXAIIA-GLXQMMQGSA-N
MW258.43 g/mol
LogP3.01
Rot. Bonds5

About 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea

1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea (PubChem CID 167076650) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea
PubChem CID167076650
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea
SMILESCCNC(=O)N[C@@H]1CCC[C@@H](CC(C)SC)C1
InChIInChI=1S/C13H26N2OS/c1-4-14-13(16)15-12-7-5-6-11(9-12)8-10(2)17-3/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t10?,11-,12+/m0/s1
InChIKeyCWWOURIYSXAIIA-GLXQMMQGSA-N
XLogP3.01
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3-(3-hydroxycyclohexyl)urea
CID 103618902
1-cyclopentyl-3-ethylurea;ethane
CID 145358709
1-(3-aminocyclobutyl)-3-ethylurea
CID 43596703
N-[3-(2-methylbutyl)cyclohexyl]acetamide
CID 142366490
1-ethyl-3-[3-[(2R)-2-ethyl-3-methylbutyl]cyclobutyl]urea
CID 174009059
4-[(3-ethylcyclohexyl)carbamoylamino]-2-methylbutanoic acid
CID 80541030
2-(cyclobutylcarbamoylamino)-N-ethylacetamide
CID 115617813
cis-(1R,3S)-3-(ethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106321445
3-[[(3-ethylcyclohexyl)carbamoylamino]methyl]pentanoic acid
CID 81069457
2-ethyl-2-[[(3-ethylcyclohexyl)carbamoylamino]methyl]butanoic acid
CID 115431235
1-[3-(aminomethyl)cyclohexyl]-3-methylurea
CID 130538288
1-(3-amino-2-methylpropyl)-3-cyclobutylurea
CID 116658132

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea?
The IUPAC name of 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea (CID 167076650) is 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea.
What is the SMILES notation for 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea?
The canonical SMILES for 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea is CCNC(=O)N[C@@H]1CCC[C@@H](CC(C)SC)C1.
What is the InChIKey of 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea?
The InChIKey is CWWOURIYSXAIIA-GLXQMMQGSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-4-14-13(16)15-12-7-5-6-11(9-12)8-10(2)17-3/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t10?,11-,12+/m0/s1.
What are the key properties of 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea?
1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea has a molecular weight of 258.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1R,3R)-3-(2-methylsulfanylpropyl)cyclohexyl]urea is sourced from PubChem (CID 167076650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).