(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide

C20H21N3OS — CID 1300388

IUPAC(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C20H21N3OS/c24-19(13-12-16-8-2-1-3-9-16)22-20(25)21-17-10-4-5-11-18(17)23-14-6-7-15-23/h1-5,8-13H,6-7,14-15H2,(H2,21,22,24,25)/b13-12+
InChIKeyQAQSLKTZGKTGIQ-OUKQBFOZSA-N
MW351.48 g/mol
LogP3.81
Rot. Bonds4

About (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide

(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide (PubChem CID 1300388) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
PubChem CID1300388
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C20H21N3OS/c24-19(13-12-16-8-2-1-3-9-16)22-20(25)21-17-10-4-5-11-18(17)23-14-6-7-15-23/h1-5,8-13H,6-7,14-15H2,(H2,21,22,24,25)/b13-12+
InChIKeyQAQSLKTZGKTGIQ-OUKQBFOZSA-N
XLogP3.81
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide 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-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
(E)-3-(4-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 26520222
(E)-N-(2-morpholin-4-ylphenyl)-3-phenylprop-2-enamide
CID 6253583
(E)-3-[5-(3,5-dichlorophenyl)furan-2-yl]-N-[(2-piperidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 17115713
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
(E)-N-[[2-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17317473
(E)-3-(3-methoxyphenyl)-N-(2-piperidin-1-ylphenyl)prop-2-enamide
CID 7550935
(E)-N-[[2-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 6234931
N-[(4-hydroxyphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 932766
(Z)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]phenyl]-3-phenylprop-2-enamide
CID 20833523
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1306047

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide (CID 1300388) is (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide is O=C(/C=C/c1ccccc1)NC(=S)Nc1ccccc1N1CCCC1.
What is the InChIKey of (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
The InChIKey is QAQSLKTZGKTGIQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21N3OS/c24-19(13-12-16-8-2-1-3-9-16)22-20(25)21-17-10-4-5-11-18(17)23-14-6-7-15-23/h1-5,8-13H,6-7,14-15H2,(H2,21,22,24,25)/b13-12+.
What are the key properties of (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide?
(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide has a molecular weight of 351.48 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide is sourced from PubChem (CID 1300388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).