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

C13H21N3OS — CID 114654145

IUPAC2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)n1cccc1C(N)=S
InChIInChI=1S/C13H21N3OS/c1-3-4-5-8-15-13(17)10(2)16-9-6-7-11(16)12(14)18/h6-7,9-10H,3-5,8H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyXSSVLLOIVONSPW-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.99
Rot. Bonds7

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

2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide (PubChem CID 114654145) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide.

Molecular Properties

Compound Name2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide
PubChem CID114654145
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide
SMILESCCCCCNC(=O)C(C)n1cccc1C(N)=S
InChIInChI=1S/C13H21N3OS/c1-3-4-5-8-15-13(17)10(2)16-9-6-7-11(16)12(14)18/h6-7,9-10H,3-5,8H2,1-2H3,(H2,14,18)(H,15,17)
InChIKeyXSSVLLOIVONSPW-UHFFFAOYSA-N
XLogP1.99
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylpyrazol-1-yl)-N-octadecylpropanamide
CID 19536880
1-(1-morpholin-4-yl-1-oxopropan-2-yl)pyrrole-2-carbothioamide
CID 114653770
3-amino-N-butyl-2-phenyl-3-sulfanylidenepropanamide
CID 62876860
2-amino-N-decyl-3-phenylpropanamide
CID 122423651
1-(1-methoxypropan-2-yl)pyrrole-2-carbothioamide
CID 114653794
(2S)-2-amino-N-decyl-2-phenylacetamide
CID 104898142
N-butyl-2-(4-carbamothioylphenoxy)propanamide
CID 43116867
N-pentyl-2-(2-phenoxyethylamino)propanamide
CID 60720089
N-dodecyl-2,2-diphenylacetamide
CID 5143289
N,N'-dihexyl-2-phenylpropanediamide
CID 3396321
3-carbamothioyl-N-octylbenzamide
CID 115568179
N-butyl-2-(3-carbamothioyl-2-oxo-1-pyridinyl)acetamide
CID 107017729

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide?
The IUPAC name of 2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide (CID 114654145) is 2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide.
What is the SMILES notation for 2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide?
The canonical SMILES for 2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide is CCCCCNC(=O)C(C)n1cccc1C(N)=S.
What is the InChIKey of 2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide?
The InChIKey is XSSVLLOIVONSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-3-4-5-8-15-13(17)10(2)16-9-6-7-11(16)12(14)18/h6-7,9-10H,3-5,8H2,1-2H3,(H2,14,18)(H,15,17).
What are the key properties of 2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide?
2-(2-carbamothioylpyrrol-1-yl)-N-pentylpropanamide has a molecular weight of 267.40 g/mol, XLogP of 1.99, 7 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-pentylpropanamide is sourced from PubChem (CID 114654145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).