3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide

C20H23N3O3S2 — CID 2962070

IUPAC3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H23N3O3S2/c24-19(12-11-16-7-2-1-3-8-16)22-20(27)21-17-9-6-10-18(15-17)28(25,26)23-13-4-5-14-23/h1-3,6-10,15H,4-5,11-14H2,(H2,21,22,24,27)
InChIKeyZRAZYBRGSLSOPP-UHFFFAOYSA-N
MW417.56 g/mol
LogP2.92
Rot. Bonds6

About 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide

3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide (PubChem CID 2962070) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide
PubChem CID2962070
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H23N3O3S2/c24-19(12-11-16-7-2-1-3-8-16)22-20(27)21-17-9-6-10-18(15-17)28(25,26)23-13-4-5-14-23/h1-3,6-10,15H,4-5,11-14H2,(H2,21,22,24,27)
InChIKeyZRAZYBRGSLSOPP-UHFFFAOYSA-N
XLogP2.92
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 3-phenylpropanoate
CID 7654688
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554825
3-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30684734
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]-3-phenylpropanamide
CID 1014410
3-(4-chlorophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 41484446
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168674
1-methyl-3-(3-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 4086118
1-(3-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)thiourea
CID 19680416
2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide?
The IUPAC name of 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide (CID 2962070) is 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide.
What is the SMILES notation for 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide?
The canonical SMILES for 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide is O=C(CCc1ccccc1)NC(=S)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide?
The InChIKey is ZRAZYBRGSLSOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c24-19(12-11-16-7-2-1-3-8-16)22-20(27)21-17-9-6-10-18(15-17)28(25,26)23-13-4-5-14-23/h1-3,6-10,15H,4-5,11-14H2,(H2,21,22,24,27).
What are the key properties of 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide?
3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide has a molecular weight of 417.56 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide is sourced from PubChem (CID 2962070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).