1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide

C14H17N3O2S — CID 63591025

IUPAC1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H17N3O2S/c15-13(19)11-2-1-7-17(11)12(18)8-9-3-5-10(6-4-9)14(16)20/h3-6,11H,1-2,7-8H2,(H2,15,19)(H2,16,20)
InChIKeyIWRMOGIABKZVRO-UHFFFAOYSA-N
MW291.38 g/mol
LogP0.34
Rot. Bonds4

About 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide

1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 63591025) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID63591025
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1C(=O)Cc1ccc(C(N)=S)cc1
InChIInChI=1S/C14H17N3O2S/c15-13(19)11-2-1-7-17(11)12(18)8-9-3-5-10(6-4-9)14(16)20/h3-6,11H,1-2,7-8H2,(H2,15,19)(H2,16,20)
InChIKeyIWRMOGIABKZVRO-UHFFFAOYSA-N
XLogP0.34
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 50.34
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

methyl 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 63590867
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidine-2-carboxamide
CID 146123465
(2R)-1-[2-(4-acetylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119372064
1-[2-(4-fluorophenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 16796004
N'-hydroxy-1-[2-(4-methylphenyl)acetyl]pyrrolidine-2-carboximidamide
CID 77036177
4-[2-(3-ethylpiperidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591217
1-[2-(4-propan-2-ylphenyl)acetyl]azetidine-2-carboxamide
CID 155958808
2-[2-(2-carbamoylpyrrolidin-1-yl)-2-oxoethyl]benzoic acid
CID 71692047
1-(2-pyridazin-3-ylacetyl)pyrrolidine-2-carboxamide
CID 175878208
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxamide;hydrochloride
CID 175720359
4-[[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 119353518
4-[2-(3-ethylmorpholin-4-yl)-2-oxoethyl]benzenecarbothioamide
CID 63591050

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide (CID 63591025) is 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1C(=O)Cc1ccc(C(N)=S)cc1.
What is the InChIKey of 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is IWRMOGIABKZVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2S/c15-13(19)11-2-1-7-17(11)12(18)8-9-3-5-10(6-4-9)14(16)20/h3-6,11H,1-2,7-8H2,(H2,15,19)(H2,16,20).
What are the key properties of 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide?
1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 291.38 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-carbamothioylphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 63591025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).