2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid

C13H22N2O5S — CID 64816516

IUPAC2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCS(=O)(=O)CC1)NC1CCCCC1C(=O)O
InChIInChI=1S/C13H22N2O5S/c16-12(17)10-3-1-2-4-11(10)15-13(18)14-9-5-7-21(19,20)8-6-9/h9-11H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyFIRJGJUUNDBGFI-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.51
Rot. Bonds3

About 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid

2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 64816516) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID64816516
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESO=C(NC1CCS(=O)(=O)CC1)NC1CCCCC1C(=O)O
InChIInChI=1S/C13H22N2O5S/c16-12(17)10-3-1-2-4-11(10)15-13(18)14-9-5-7-21(19,20)8-6-9/h9-11H,1-8H2,(H,16,17)(H2,14,15,18)
InChIKeyFIRJGJUUNDBGFI-UHFFFAOYSA-N
XLogP0.51
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-3-(1,1-dioxothian-4-yl)urea
CID 115673028
2-[[2-(cyclopropylamino)-2-oxoethyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 64817296
2-[(1-methylpiperidin-3-yl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64817105
1,3-bis(1,1-dioxothiolan-3-yl)urea
CID 2831152
2-[(2-methoxycyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64817335
2-[(1,1-dioxothiane-2-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 104517669
2-[(2,2-dimethylcyclopropyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816939
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methylcyclohexyl)urea
CID 98160954
2-(cyclobutylamino)cyclohexane-1-carboxylic acid
CID 84720939
2-[(3-ethyl-2-methylcyclopentyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 64915825
cis-(1S,2R)-2-(methylamino)cyclohexane-1-carboxylic acid
CID 66806131
2-(2-methylpentan-2-ylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 113471946

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 64816516) is 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid is O=C(NC1CCS(=O)(=O)CC1)NC1CCCCC1C(=O)O.
What is the InChIKey of 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is FIRJGJUUNDBGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c16-12(17)10-3-1-2-4-11(10)15-13(18)14-9-5-7-21(19,20)8-6-9/h9-11H,1-8H2,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid?
2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 318.40 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothian-4-yl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 64816516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).