N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide

C9H15N3OS — CID 156532691

IUPACN-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)N[C@@H]1CCN(CC#N)C1
InChIInChI=1S/C9H15N3OS/c1-7(14)9(13)11-8-2-4-12(6-8)5-3-10/h7-8,14H,2,4-6H2,1H3,(H,11,13)/t7?,8-/m1/s1
InChIKeyXVBGOEMNQNQHHV-BRFYHDHCSA-N
MW213.31 g/mol
LogP0.02
Rot. Bonds3

About N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide

N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide (PubChem CID 156532691) has the molecular formula C9H15N3OS and a molecular weight of 213.31 g/mol. Its IUPAC name is N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide
PubChem CID156532691
Molecular FormulaC9H15N3OS
Molecular Weight213.31 g/mol
Exact Mass213.09
IUPAC NameN-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide
SMILESCC(S)C(=O)N[C@@H]1CCN(CC#N)C1
InChIInChI=1S/C9H15N3OS/c1-7(14)9(13)11-8-2-4-12(6-8)5-3-10/h7-8,14H,2,4-6H2,1H3,(H,11,13)/t7?,8-/m1/s1
InChIKeyXVBGOEMNQNQHHV-BRFYHDHCSA-N
XLogP0.02
TPSA56.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-methylpropanamide
CID 156532471
2-[3-(propan-2-ylamino)pyrrolidin-1-yl]acetonitrile
CID 170381955
N-[1-(cyanomethyl)piperidin-4-yl]-2-propylpentanamide
CID 115532353
N-[1-(cyanomethyl)piperidin-4-yl]-3-methylbutanamide
CID 63626076
N-[1-(cyanomethyl)piperidin-4-yl]-2-propan-2-yloxyacetamide
CID 112690099
1-[1-(cyanomethyl)piperidin-4-yl]-3-methylurea
CID 78948240
N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]-2-methylpropanamide
CID 112542922
(2S)-N-cyclopropyl-2-sulfanylpropanamide
CID 87518275
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
2-methyl-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]propanamide
CID 159759290
(2S)-2-amino-N-(1-ethylpyrrolidin-3-yl)propanamide
CID 130979651
1-(cyanomethyl)-N-methylpyrrolidine-3-carboxamide
CID 131219478

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide?
The IUPAC name of N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide (CID 156532691) is N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide.
What is the SMILES notation for N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide?
The canonical SMILES for N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide is CC(S)C(=O)N[C@@H]1CCN(CC#N)C1.
What is the InChIKey of N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide?
The InChIKey is XVBGOEMNQNQHHV-BRFYHDHCSA-N. The full InChI is InChI=1S/C9H15N3OS/c1-7(14)9(13)11-8-2-4-12(6-8)5-3-10/h7-8,14H,2,4-6H2,1H3,(H,11,13)/t7?,8-/m1/s1.
What are the key properties of N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide?
N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide has a molecular weight of 213.31 g/mol, XLogP of 0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-(cyanomethyl)pyrrolidin-3-yl]-2-sulfanylpropanamide is sourced from PubChem (CID 156532691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).