1-methyl-4-sulfanylpyrrolidine-2-carboxamide

C6H12N2OS — CID 19907166

IUPAC1-methyl-4-sulfanylpyrrolidine-2-carboxamide
SMILESCN1CC(S)CC1C(N)=O
InChIInChI=1S/C6H12N2OS/c1-8-3-4(10)2-5(8)6(7)9/h4-5,10H,2-3H2,1H3,(H2,7,9)
InChIKeyUXYMJUCKJACHCM-UHFFFAOYSA-N
MW160.24 g/mol
LogP-0.53
Rot. Bonds1

About 1-methyl-4-sulfanylpyrrolidine-2-carboxamide

1-methyl-4-sulfanylpyrrolidine-2-carboxamide (PubChem CID 19907166) has the molecular formula C6H12N2OS and a molecular weight of 160.24 g/mol. Its IUPAC name is 1-methyl-4-sulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-sulfanylpyrrolidine-2-carboxamide
PubChem CID19907166
Molecular FormulaC6H12N2OS
Molecular Weight160.24 g/mol
Exact Mass160.07
IUPAC Name1-methyl-4-sulfanylpyrrolidine-2-carboxamide
SMILESCN1CC(S)CC1C(N)=O
InChIInChI=1S/C6H12N2OS/c1-8-3-4(10)2-5(8)6(7)9/h4-5,10H,2-3H2,1H3,(H2,7,9)
InChIKeyUXYMJUCKJACHCM-UHFFFAOYSA-N
XLogP-0.53
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(S)-(-)-1-Ethyl-2-pyrrolidinecarboxamide
CID 10866443
1-Ethylpyrrolidine-2-carboxamide
CID 566738
(R)-(+)-1-Ethyl-2-pyrrolidinecarboxamide
CID 22215364
4-Sulfanylpyrrolidine-2-carboxamide
CID 13324654
1-Methylpyrrolidine-2-carboxamide
CID 14245856
(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 59689211
(4S)-4-fluoro-1-methylpyrrolidine-2-carboxamide
CID 59689236
(2S,4R)-1-ethyl-4-fluoropyrrolidine-2-carboxamide
CID 67167681
(2S)-1-Ethyl-4-fluoropyrrolidine-2-carboxamide
CID 67428804
4-Fluoro-1-methylpyrrolidine-2-carboxamide
CID 72359227
1-Ethyl-4-fluoropyrrolidine-2-carboxamide
CID 77234857
1-Acetyl-4-sulfanylpyrrolidine-2-carboxamide
CID 139245347

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The IUPAC name of 1-methyl-4-sulfanylpyrrolidine-2-carboxamide (CID 19907166) is 1-methyl-4-sulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-methyl-4-sulfanylpyrrolidine-2-carboxamide is CN1CC(S)CC1C(N)=O.
What is the InChIKey of 1-methyl-4-sulfanylpyrrolidine-2-carboxamide?
The InChIKey is UXYMJUCKJACHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2OS/c1-8-3-4(10)2-5(8)6(7)9/h4-5,10H,2-3H2,1H3,(H2,7,9).
What are the key properties of 1-methyl-4-sulfanylpyrrolidine-2-carboxamide?
1-methyl-4-sulfanylpyrrolidine-2-carboxamide has a molecular weight of 160.24 g/mol, XLogP of -0.53, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-sulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 19907166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).