(2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide

C15H19N3S — CID 6539209

IUPAC(2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide
SMILESC[C@H](C(=S)NCCCn1ccnc1)c1ccccc1
InChIInChI=1S/C15H19N3S/c1-13(14-6-3-2-4-7-14)15(19)17-8-5-10-18-11-9-16-12-18/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyFXMZGSXGXXTNAW-ZDUSSCGKSA-N
MW273.41 g/mol
LogP2.99
Rot. Bonds6

About (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide

(2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide (PubChem CID 6539209) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide.

Molecular Properties

Compound Name(2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide
PubChem CID6539209
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC Name(2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide
SMILESC[C@H](C(=S)NCCCn1ccnc1)c1ccccc1
InChIInChI=1S/C15H19N3S/c1-13(14-6-3-2-4-7-14)15(19)17-8-5-10-18-11-9-16-12-18/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,17,19)/t13-/m0/s1
InChIKeyFXMZGSXGXXTNAW-ZDUSSCGKSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide?
The IUPAC name of (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide (CID 6539209) is (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide.
What is the SMILES notation for (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide?
The canonical SMILES for (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide is C[C@H](C(=S)NCCCn1ccnc1)c1ccccc1.
What is the InChIKey of (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide?
The InChIKey is FXMZGSXGXXTNAW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19N3S/c1-13(14-6-3-2-4-7-14)15(19)17-8-5-10-18-11-9-16-12-18/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide?
(2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide has a molecular weight of 273.41 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-imidazol-1-ylpropyl)-2-phenylpropanethioamide is sourced from PubChem (CID 6539209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).