1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C13H24N2O3S — CID 113309790

IUPAC1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCSCCCNC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H24N2O3S/c1-19-9-5-8-14-12(18)15-10-13(11(16)17)6-3-2-4-7-13/h2-10H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyFCZGPXKMOHVNLD-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds7

About 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 113309790) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID113309790
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCSCCCNC(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H24N2O3S/c1-19-9-5-8-14-12(18)15-10-13(11(16)17)6-3-2-4-7-13/h2-10H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyFCZGPXKMOHVNLD-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.07
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

1-[[3-(methylamino)propylcarbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 115436781
1-[(pentylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444674
2-[1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63959204
1-[(4-methylsulfanylbutanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544296
1-[(4-methylpentylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 113309359
1-[(1-hydroxycycloheptyl)methyl]-3-(4-methylsulfanylbutyl)urea
CID 111435245
1-[(3-methylsulfanylpropanoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115443463
1-[(3-ethoxypropylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115433979
1-[[3-(diethylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433956
1-[[3-(cyclopropylamino)propylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434091
1-[(2-cyclopropylethylcarbamoylamino)methyl]cycloheptane-1-carboxylic acid
CID 115444820
1-[(2-pyrrolidin-1-ylethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
CID 115436892

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 113309790) is 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is CSCCCNC(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FCZGPXKMOHVNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-19-9-5-8-14-12(18)15-10-13(11(16)17)6-3-2-4-7-13/h2-10H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 113309790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).