2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid

C12H17N3O3S — CID 113466776

IUPAC2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESCSC(C)CNC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H17N3O3S/c1-8(19-2)6-14-12(18)15-7-10-5-9(11(16)17)3-4-13-10/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyAOHQTLVSHFTVGQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.33
Rot. Bonds6

About 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid

2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid (PubChem CID 113466776) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
PubChem CID113466776
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid
SMILESCSC(C)CNC(=O)NCc1cc(C(=O)O)ccn1
InChIInChI=1S/C12H17N3O3S/c1-8(19-2)6-14-12(18)15-7-10-5-9(11(16)17)3-4-13-10/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyAOHQTLVSHFTVGQ-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(methylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 84676605
2-[(butan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277661
2-[(pentan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277665
2-[(pyridin-4-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325097
2-[(1-methoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 113277666
2-[(1,2-oxazol-3-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325404
2-[[(4-amino-2-methylbutanoyl)amino]methyl]pyridine-4-carboxylic acid
CID 113277585
2-[[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325221
2-[[(1-methylcyclohexyl)carbamoylamino]methyl]pyridine-4-carboxylic acid
CID 114325267
2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325257
2-[(1,2-oxazol-5-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 106421045
2-[(furan-2-ylmethylcarbamoylamino)methyl]pyridine-4-carboxylic acid
CID 114325057

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid (CID 113466776) is 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid is CSC(C)CNC(=O)NCc1cc(C(=O)O)ccn1.
What is the InChIKey of 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
The InChIKey is AOHQTLVSHFTVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-8(19-2)6-14-12(18)15-7-10-5-9(11(16)17)3-4-13-10/h3-5,8H,6-7H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid?
2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylsulfanylpropylcarbamoylamino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 113466776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).