methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate

C11H13N3O3S — CID 131844422

IUPACmethyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=S)NC(=O)c1cccnc1
InChIInChI=1S/C11H13N3O3S/c1-7(10(16)17-2)13-11(18)14-9(15)8-4-3-5-12-6-8/h3-7H,1-2H3,(H2,13,14,15,18)/t7-/m0/s1
InChIKeyRMWYLDXXIWNFRX-ZETCQYMHSA-N
MW267.31 g/mol
LogP0.25
Rot. Bonds3

About methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate

methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate (PubChem CID 131844422) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate
PubChem CID131844422
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Namemethyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=S)NC(=O)c1cccnc1
InChIInChI=1S/C11H13N3O3S/c1-7(10(16)17-2)13-11(18)14-9(15)8-4-3-5-12-6-8/h3-7H,1-2H3,(H2,13,14,15,18)/t7-/m0/s1
InChIKeyRMWYLDXXIWNFRX-ZETCQYMHSA-N
XLogP0.25
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-oxopropan-2-yl]pyridine-3-carboxamide
CID 54216769
N-[(2R)-2,3-diamino-3-sulfanylidenepropanoyl]pyridine-3-carboxamide
CID 90174460
N-propan-2-ylpyridine-3-carbothioamide
CID 10241412
N-[[4-(carbamoylsulfamoyl)phenyl]carbamothioyl]pyridine-3-carboxamide
CID 6611245
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
N-propan-2-yloxypyridine-3-carboxamide;hydrochloride
CID 3028390
N-methylpyridine-3-carboxamide chloride
CID 20976730
methyl 2-[(2-pyridin-3-ylacetyl)amino]propanoate
CID 62690739
methyl 2-(pyridine-3-carbonylamino)pentanoate
CID 123866102
N-[4-(propan-2-ylcarbamoyl)phenyl]pyridine-3-carboxamide
CID 26157561
methyl 2-hydroxy-3-(pyridine-3-carbonylamino)propanoate
CID 103879213
methyl (2S)-2-(pyridin-3-ylmethylamino)propanoate
CID 43723601

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate?
The IUPAC name of methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate (CID 131844422) is methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate is COC(=O)[C@H](C)NC(=S)NC(=O)c1cccnc1.
What is the InChIKey of methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate?
The InChIKey is RMWYLDXXIWNFRX-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-7(10(16)17-2)13-11(18)14-9(15)8-4-3-5-12-6-8/h3-7H,1-2H3,(H2,13,14,15,18)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate?
methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate has a molecular weight of 267.31 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(pyridine-3-carbonylcarbamothioylamino)propanoate is sourced from PubChem (CID 131844422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).