2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide

C21H25N3O2S — CID 17204688

IUPAC2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)19(26)22-16-10-7-11-17(14-16)23-20(27)24-18(25)13-12-15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,25,27)
InChIKeyORZIJSZINNJJDX-UHFFFAOYSA-N
MW383.52 g/mol
LogP4.12
Rot. Bonds5

About 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide

2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide (PubChem CID 17204688) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
PubChem CID17204688
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
SMILESCC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1
InChIInChI=1S/C21H25N3O2S/c1-21(2,3)19(26)22-16-10-7-11-17(14-16)23-20(27)24-18(25)13-12-15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,25,27)
InChIKeyORZIJSZINNJJDX-UHFFFAOYSA-N
XLogP4.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17223129
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 17204726
N-[(3-bromophenyl)carbamothioyl]-3-phenylpropanamide
CID 2226419
N-[(4-acetamidophenyl)carbamothioyl]-3-phenylpropanamide
CID 916922
3-phenyl-N-[4-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide
CID 17233671
N-[3-[(2,2-diphenylacetyl)carbamothioylamino]phenyl]-2,2-dimethylpropanamide
CID 17204695
butyl 3-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 19187871
methyl 4-(3-phenylpropanoylcarbamothioylamino)benzoate
CID 4628169
3-phenyl-N-[[3-(piperidine-1-carbonyl)phenyl]carbamothioyl]propanamide
CID 26168674
2,2-dimethyl-N-[(3-phenylmethoxyphenyl)carbamothioyl]propanamide
CID 17086198
3-chloro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223177
3-phenyl-N-[(3-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]propanamide
CID 2962070

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide (CID 17204688) is 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide is CC(C)(C)C(=O)Nc1cccc(NC(=S)NC(=O)CCc2ccccc2)c1.
What is the InChIKey of 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide?
The InChIKey is ORZIJSZINNJJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-21(2,3)19(26)22-16-10-7-11-17(14-16)23-20(27)24-18(25)13-12-15-8-5-4-6-9-15/h4-11,14H,12-13H2,1-3H3,(H,22,26)(H2,23,24,25,27).
What are the key properties of 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide?
2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide has a molecular weight of 383.52 g/mol, XLogP of 4.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[3-(3-phenylpropanoylcarbamothioylamino)phenyl]propanamide is sourced from PubChem (CID 17204688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).