2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide

C9H13N3OS — CID 114653909

IUPAC2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide
SMILESCCNC(=O)Cn1cccc1C(N)=S
InChIInChI=1S/C9H13N3OS/c1-2-11-8(13)6-12-5-3-4-7(12)9(10)14/h3-5H,2,6H2,1H3,(H2,10,14)(H,11,13)
InChIKeyHPSYQDJLTXMBSD-UHFFFAOYSA-N
MW211.29 g/mol
LogP0.26
Rot. Bonds4

About 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide

2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide (PubChem CID 114653909) has the molecular formula C9H13N3OS and a molecular weight of 211.29 g/mol. Its IUPAC name is 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide
PubChem CID114653909
Molecular FormulaC9H13N3OS
Molecular Weight211.29 g/mol
Exact Mass211.08
IUPAC Name2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide
SMILESCCNC(=O)Cn1cccc1C(N)=S
InChIInChI=1S/C9H13N3OS/c1-2-11-8(13)6-12-5-3-4-7(12)9(10)14/h3-5H,2,6H2,1H3,(H2,10,14)(H,11,13)
InChIKeyHPSYQDJLTXMBSD-UHFFFAOYSA-N
XLogP0.26
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.29
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-amino-2-oxo-1-pyridinyl)-N-ethylacetamide
CID 62101961
2-(3-bromo-2-oxo-1-pyridinyl)-N-ethylacetamide
CID 114761115
2-(2-carbamothioylpyrrol-1-yl)-N-cycloheptylacetamide
CID 114653751
N-ethyl-2-(3-hydroxy-2-oxo-1-pyridinyl)acetamide
CID 13336730
2-(4-carbamothioylindol-1-yl)-N-ethylacetamide
CID 107919366
N-ethyl-2-(2-formylpyrrol-1-yl)acetamide
CID 66410312
N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
CID 107017729
3-(2-acetylpyrrol-1-yl)-N-ethylpropanamide
CID 79107452
1-[2-[(4-amino-4-oxobutyl)amino]-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324897
N-ethyl-2-[2-[(propan-2-ylamino)methyl]pyrrol-1-yl]acetamide
CID 66401597
2-[2-[(tert-butylamino)methyl]pyrrol-1-yl]-N-ethylacetamide
CID 66401632
1-[2-(2-methylsulfanylethylamino)-2-oxoethyl]pyrrole-2-carboxylic acid
CID 79324918

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide?
The IUPAC name of 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide (CID 114653909) is 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide?
The canonical SMILES for 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide is CCNC(=O)Cn1cccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide?
The InChIKey is HPSYQDJLTXMBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3OS/c1-2-11-8(13)6-12-5-3-4-7(12)9(10)14/h3-5H,2,6H2,1H3,(H2,10,14)(H,11,13).
What are the key properties of 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide?
2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide has a molecular weight of 211.29 g/mol, XLogP of 0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide is sourced from PubChem (CID 114653909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).