3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide

C22H25N3O2S — CID 26168674

IUPAC3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C22H25N3O2S/c26-20(13-12-17-8-3-1-4-9-17)24-22(28)23-19-11-7-10-18(16-19)21(27)25-14-5-2-6-15-25/h1,3-4,7-11,16H,2,5-6,12-15H2,(H2,23,24,26,28)
InChIKeyGXQBGTRUCOQVMW-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.76
Rot. Bonds5

About 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide

3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide (PubChem CID 26168674) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide.

Molecular Properties

Compound Name3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
PubChem CID26168674
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
SMILESO=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCC2)c1
InChIInChI=1S/C22H25N3O2S/c26-20(13-12-17-8-3-1-4-9-17)24-22(28)23-19-11-7-10-18(16-19)21(27)25-14-5-2-6-15-25/h1,3-4,7-11,16H,2,5-6,12-15H2,(H2,23,24,26,28)
InChIKeyGXQBGTRUCOQVMW-UHFFFAOYSA-N
XLogP3.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl 4-[[3-(azepane-1-carbonyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 26159923
N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-methylbutanamide
CID 26159915
2-(4-chlorophenyl)-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]acetamide
CID 26162077
3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-phenylprop-2-enamide
CID 26159883
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419
3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide
CID 2962070
3-phenyl-N-[(4-piperidin-1-ylphenyl)carbamothioyl]propanamide
CID 1302092
(E)-N-[[3-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-(2-chlorophenyl)prop-2-enamide
CID 26159911
N-[3-[[2-[4-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54837346
3-(2-fluorophenyl)-N-[3-(piperidine-1-carbonyl)phenyl]propanamide
CID 55862325
4-chloro-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26161998

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The IUPAC name of 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide (CID 26168674) is 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide.
What is the SMILES notation for 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The canonical SMILES for 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide is O=C(CCc1ccccc1)NC(=S)Nc1cccc(C(=O)N2CCCCC2)c1.
What is the InChIKey of 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide?
The InChIKey is GXQBGTRUCOQVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2S/c26-20(13-12-17-8-3-1-4-9-17)24-22(28)23-19-11-7-10-18(16-19)21(27)25-14-5-2-6-15-25/h1,3-4,7-11,16H,2,5-6,12-15H2,(H2,23,24,26,28).
What are the key properties of 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide?
3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide has a molecular weight of 395.53 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide is sourced from PubChem (CID 26168674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).