1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

C13H22N2O3S — CID 114116883

IUPAC1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSC1(CNC(=O)NC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C13H22N2O3S/c1-19-12(7-8-12)9-14-11(18)15-13(10(16)17)5-3-2-4-6-13/h2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZIZVFSIHKOECJR-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.97
Rot. Bonds5

About 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid

1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 114116883) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID114116883
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSC1(CNC(=O)NC2(C(=O)O)CCCCC2)CC1
InChIInChI=1S/C13H22N2O3S/c1-19-12(7-8-12)9-14-11(18)15-13(10(16)17)5-3-2-4-6-13/h2-9H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyZIZVFSIHKOECJR-UHFFFAOYSA-N
XLogP1.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid (CID 114116883) is 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is CSC1(CNC(=O)NC2(C(=O)O)CCCCC2)CC1.
What is the InChIKey of 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZIZVFSIHKOECJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-19-12(7-8-12)9-14-11(18)15-13(10(16)17)5-3-2-4-6-13/h2-9H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid?
1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 286.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 114116883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).