methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate

C12H17N3O4S2 — CID 106596603

IUPACmethyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cccnc1C(N)=S)C(C)C
InChIInChI=1S/C12H17N3O4S2/c1-7(2)9(12(16)19-3)15-21(17,18)8-5-4-6-14-10(8)11(13)20/h4-7,9,15H,1-3H3,(H2,13,20)
InChIKeyJKCQTTPCVKBXRO-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.19
Rot. Bonds6

About methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate

methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate (PubChem CID 106596603) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate
PubChem CID106596603
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC Namemethyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1cccnc1C(N)=S)C(C)C
InChIInChI=1S/C12H17N3O4S2/c1-7(2)9(12(16)19-3)15-21(17,18)8-5-4-6-14-10(8)11(13)20/h4-7,9,15H,1-3H3,(H2,13,20)
InChIKeyJKCQTTPCVKBXRO-UHFFFAOYSA-N
XLogP0.19
TPSA111.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate 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

3-(3,3-dimethylbutan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106597826
2-[(2-methoxycarbonyl-3-pyridinyl)sulfonylamino]-3-methylbutanoic acid
CID 122067773
3-(1-cyclopropylethylsulfamoyl)pyridine-2-carbothioamide
CID 106596618
3-[4-(dimethylamino)butan-2-ylsulfamoyl]pyridine-2-carbothioamide
CID 106596928
3-(dicyclopropylmethylsulfamoyl)pyridine-2-carbothioamide
CID 106596886
3-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]pyridine-2-carbothioamide
CID 106597836
3-(ethylsulfamoyl)pyridine-2-carbothioamide
CID 106596293
methyl (2S)-2-[(2-chloro-3-pyridinyl)sulfonylamino]propanoate
CID 61150966
3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107642035
3-(1-imidazol-1-ylpropan-2-ylsulfamoyl)pyridine-2-carbothioamide
CID 106596888
3-(1-thiophen-2-ylpropylsulfamoyl)pyridine-2-carbothioamide
CID 106596907
3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate (CID 106596603) is methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1cccnc1C(N)=S)C(C)C.
What is the InChIKey of methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is JKCQTTPCVKBXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-7(2)9(12(16)19-3)15-21(17,18)8-5-4-6-14-10(8)11(13)20/h4-7,9,15H,1-3H3,(H2,13,20).
What are the key properties of methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 331.42 g/mol, XLogP of 0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-carbamothioyl-3-pyridinyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 106596603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).