1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid

C13H24N2O3S — CID 63959006

IUPAC1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H24N2O3S/c1-10(9-19-2)8-14-12(18)15-13(11(16)17)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyZTUXUKJXQYNQHU-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.07
Rot. Bonds6

About 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid

1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid (PubChem CID 63959006) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
PubChem CID63959006
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
SMILESCSCC(C)CNC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C13H24N2O3S/c1-10(9-19-2)8-14-12(18)15-13(11(16)17)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyZTUXUKJXQYNQHU-UHFFFAOYSA-N
XLogP2.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

1-(2-methylbutylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 62103455
3-methyl-1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid
CID 63958793
3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]oxolane-3-carboxylic acid
CID 64894113
2-[1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclobutyl]acetic acid
CID 79852021
1-[(1-methylsulfanylcyclopropyl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 114116883
1-[(3-methyl-2-propan-2-ylbutyl)carbamoylamino]cyclopropane-1-carboxylic acid
CID 102907182
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
1-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 63959927
1-[[3-oxo-3-(propan-2-ylamino)propyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 103995625
1-[[2-(methylamino)-2-oxoethyl]carbamoylamino]cycloheptane-1-carboxylic acid
CID 61199319
1-(2,3,3-trimethylbutylcarbamoylamino)cyclopropane-1-carboxylic acid
CID 83144099
1-(2-methyl-3-methylsulfanylpropyl)-3-(3-methyloxolan-3-yl)urea
CID 84590729

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid (CID 63959006) is 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid is CSCC(C)CNC(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is ZTUXUKJXQYNQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-10(9-19-2)8-14-12(18)15-13(11(16)17)6-4-3-5-7-13/h10H,3-9H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid?
1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 288.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63959006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).