2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid

C12H22N2O3S — CID 64701496

IUPAC2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid
SMILESCSCCNC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H22N2O3S/c1-18-8-7-13-11(17)14-12(9-10(15)16)5-3-2-4-6-12/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDPHOXKFHAISWBO-UHFFFAOYSA-N
MW274.39 g/mol
LogP1.83
Rot. Bonds6

About 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid

2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid (PubChem CID 64701496) has the molecular formula C12H22N2O3S and a molecular weight of 274.39 g/mol. Its IUPAC name is 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid
PubChem CID64701496
Molecular FormulaC12H22N2O3S
Molecular Weight274.39 g/mol
Exact Mass274.14
IUPAC Name2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid
SMILESCSCCNC(=O)NC1(CC(=O)O)CCCCC1
InChIInChI=1S/C12H22N2O3S/c1-18-8-7-13-11(17)14-12(9-10(15)16)5-3-2-4-6-12/h2-9H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyDPHOXKFHAISWBO-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(3-methylsulfanylpropanoylamino)cyclohexyl]acetic acid
CID 64671361
2-[1-(2-prop-2-enylsulfanylethylcarbamoylamino)cyclopentyl]acetic acid
CID 106430544
2-[1-(pentylcarbamoylamino)cyclopentyl]acetic acid
CID 64700433
2-[1-[3-(dimethylamino)propylcarbamoylamino]cyclohexyl]acetic acid
CID 64701811
2-[1-(2-methylpropylcarbamoylamino)cyclohexyl]acetic acid
CID 64702378
2-[1-[(2-methylsulfanylacetyl)amino]cyclohexyl]acetic acid
CID 64671362
2-[1-[(2-methoxy-2-oxoethyl)carbamoylamino]cyclohexyl]acetic acid
CID 64701993
2-[1-(ethylcarbamoylamino)cyclobutyl]acetic acid
CID 79846518
2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
CID 79852021
2-[1-(2-cyclopentylethylcarbamoylamino)cyclopentyl]acetic acid
CID 64700859
2-[1-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]cyclohexyl]acetic acid
CID 64699672
2-[1-(3-methylbut-2-enylcarbamoylamino)cyclopentyl]acetic acid
CID 106191220

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid?
The IUPAC name of 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid (CID 64701496) is 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid is CSCCNC(=O)NC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid?
The InChIKey is DPHOXKFHAISWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3S/c1-18-8-7-13-11(17)14-12(9-10(15)16)5-3-2-4-6-12/h2-9H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid?
2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid has a molecular weight of 274.39 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylsulfanylethylcarbamoylamino)cyclohexyl]acetic acid is sourced from PubChem (CID 64701496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).