1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide

C12H13N3OS — CID 114654338

IUPAC1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide
SMILESCCOc1cccnc1-n1cccc1C(N)=S
InChIInChI=1S/C12H13N3OS/c1-2-16-10-6-3-7-14-12(10)15-8-4-5-9(15)11(13)17/h3-8H,2H2,1H3,(H2,13,17)
InChIKeyKBHLDRAGLTUJMT-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.91
Rot. Bonds4

About 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide

1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide (PubChem CID 114654338) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide.

Molecular Properties

Compound Name1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide
PubChem CID114654338
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide
SMILESCCOc1cccnc1-n1cccc1C(N)=S
InChIInChI=1S/C12H13N3OS/c1-2-16-10-6-3-7-14-12(10)15-8-4-5-9(15)11(13)17/h3-8H,2H2,1H3,(H2,13,17)
InChIKeyKBHLDRAGLTUJMT-UHFFFAOYSA-N
XLogP1.91
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-([1,2,4]triazolo[4,3-a]pyrazin-8-yl)pyrrole-2-carbothioamide
CID 114654480
1-(5-methoxy-2-pyridinyl)pyrrole-2-carbothioamide
CID 106505007
1-(3-chloro-2-pyridinyl)pyrrole-2-carboxamide
CID 154110164
1-[1-(3-ethoxy-2-pyridinyl)piperidin-4-yl]ethanamine
CID 113370657
1-(5-bromopyrimidin-2-yl)pyrrole-2-carbothioamide
CID 114654342
1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrole-2-carbothioamide
CID 114654301
3-ethoxy-2-fluoropyridine
CID 11355527
(3aR,6aS)-5-(3-ethoxy-2-pyridinyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042532
1-[1-(3-ethoxy-2-pyridinyl)piperidin-4-yl]pyrazol-3-amine
CID 107110311
2-[1-(3-ethoxy-2-pyridinyl)piperidin-3-yl]ethanol
CID 113371177
ethane;3-ethoxy-2-fluoropyridine
CID 144753234
(2-ethoxyphenyl)-(3-ethyl-2-pyridinyl)methanol
CID 82731006

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide?
The IUPAC name of 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide (CID 114654338) is 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide.
What is the SMILES notation for 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide?
The canonical SMILES for 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide is CCOc1cccnc1-n1cccc1C(N)=S.
What is the InChIKey of 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide?
The InChIKey is KBHLDRAGLTUJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-16-10-6-3-7-14-12(10)15-8-4-5-9(15)11(13)17/h3-8H,2H2,1H3,(H2,13,17).
What are the key properties of 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide?
1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide has a molecular weight of 247.32 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-2-pyridinyl)pyrrole-2-carbothioamide is sourced from PubChem (CID 114654338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).