2-(2-carbamothioylpyrrol-1-yl)pentanoic acid

C10H14N2O2S — CID 114654237

IUPAC2-(2-carbamothioylpyrrol-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)n1cccc1C(N)=S
InChIInChI=1S/C10H14N2O2S/c1-2-4-8(10(13)14)12-6-3-5-7(12)9(11)15/h3,5-6,8H,2,4H2,1H3,(H2,11,15)(H,13,14)
InChIKeyMACDLGYOZZFXFB-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.55
Rot. Bonds5

About 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid

2-(2-carbamothioylpyrrol-1-yl)pentanoic acid (PubChem CID 114654237) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid.

Molecular Properties

Compound Name2-(2-carbamothioylpyrrol-1-yl)pentanoic acid
PubChem CID114654237
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Name2-(2-carbamothioylpyrrol-1-yl)pentanoic acid
SMILESCCCC(C(=O)O)n1cccc1C(N)=S
InChIInChI=1S/C10H14N2O2S/c1-2-4-8(10(13)14)12-6-3-5-7(12)9(11)15/h3,5-6,8H,2,4H2,1H3,(H2,11,15)(H,13,14)
InChIKeyMACDLGYOZZFXFB-UHFFFAOYSA-N
XLogP1.55
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.55
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

1-(1-carboxybutyl)pyrrole-2-carboxylic acid
CID 69470753
2-(3-methyl-2-oxo-1-pyridinyl)pentanoic acid
CID 82032056
2-(2-oxo-1-pyridinyl)pentanoic acid
CID 82032055
2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide
CID 114654145
1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide
CID 114653794
2-(2-carbamothioylpyrrol-1-yl)-N-cyclopropylpropanamide
CID 114653992
2-(2-ethyl-3-hydroxy-4-oxo-1-pyridinyl)pentanoic acid
CID 82212083
(2R)-2-(3-aminopyrazol-1-yl)pentanoic acid
CID 124669645
1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide
CID 114653770
2-[2-(4-aminophenyl)imidazol-1-yl]pentanoic acid
CID 83041133
5-amino-5-oxo-2-[2-(2-oxo-1-pyridinyl)pentanoylamino]pentanoic acid
CID 82031085
2-(2-carbamothioylpyrrol-1-yl)-N-ethylacetamide
CID 114653909

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid?
The IUPAC name of 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid (CID 114654237) is 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid.
What is the SMILES notation for 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid?
The canonical SMILES for 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid is CCCC(C(=O)O)n1cccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid?
The InChIKey is MACDLGYOZZFXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-2-4-8(10(13)14)12-6-3-5-7(12)9(11)15/h3,5-6,8H,2,4H2,1H3,(H2,11,15)(H,13,14).
What are the key properties of 2-(2-carbamothioylpyrrol-1-yl)pentanoic acid?
2-(2-carbamothioylpyrrol-1-yl)pentanoic acid has a molecular weight of 226.30 g/mol, XLogP of 1.55, 5 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)pentanoic acid is sourced from PubChem (CID 114654237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).