5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid

C12H17N3O3S — CID 63957326

IUPAC5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid
SMILESCSCC(C)CNC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C12H17N3O3S/c1-8(7-19-2)4-14-12(18)15-10-3-9(11(16)17)5-13-6-10/h3,5-6,8H,4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyCTZBVTQXAPUMBG-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.90
Rot. Bonds6

About 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid

5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid (PubChem CID 63957326) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid
PubChem CID63957326
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid
SMILESCSCC(C)CNC(=O)Nc1cncc(C(=O)O)c1
InChIInChI=1S/C12H17N3O3S/c1-8(7-19-2)4-14-12(18)15-10-3-9(11(16)17)5-13-6-10/h3,5-6,8H,4,7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyCTZBVTQXAPUMBG-UHFFFAOYSA-N
XLogP1.90
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-methylprop-2-enylcarbamoylamino)pyridine-3-carboxylic acid
CID 114618025
5-(3,3-dimethylbutan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
CID 113457986
5-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]pyridine-3-carboxylic acid
CID 79361812
5-(2-methylsulfonylethylcarbamoylamino)pyridine-3-carboxylic acid
CID 63157485
5-[[3-(ethylamino)-2-methylpropanoyl]amino]pyridine-3-carboxylic acid
CID 63154540
5-(benzylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158025
5-(6-methylheptan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158039
5-[2-(methanesulfonamido)ethylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157529
1-(4-aminophenyl)-3-(2-methyl-3-methylsulfanylpropyl)urea
CID 63958742
5-[(4-amino-3-methylbutanoyl)amino]pyridine-3-carboxylic acid
CID 81079129
5-[4-(dimethylamino)butylcarbamoylamino]pyridine-3-carboxylic acid
CID 63157813
5-[(6-methyl-2-pyridinyl)methylcarbamoylamino]pyridine-3-carboxylic acid
CID 63158193

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid (CID 63957326) is 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid is CSCC(C)CNC(=O)Nc1cncc(C(=O)O)c1.
What is the InChIKey of 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid?
The InChIKey is CTZBVTQXAPUMBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8(7-19-2)4-14-12(18)15-10-3-9(11(16)17)5-13-6-10/h3,5-6,8H,4,7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid?
5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 63957326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).