3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide

C15H21N3OS — CID 24540914

IUPAC3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide
SMILESC=C(C)CNC(=S)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C15H21N3OS/c1-12(2)10-17-15(20)18(9-8-14(16)19)11-13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3,(H2,16,19)(H,17,20)
InChIKeyXRIXGVJTGQNHDN-UHFFFAOYSA-N
MW291.42 g/mol
LogP1.81
Rot. Bonds7

About 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide

3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide (PubChem CID 24540914) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide.

Molecular Properties

Compound Name3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide
PubChem CID24540914
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Name3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide
SMILESC=C(C)CNC(=S)N(CCC(N)=O)Cc1ccccc1
InChIInChI=1S/C15H21N3OS/c1-12(2)10-17-15(20)18(9-8-14(16)19)11-13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3,(H2,16,19)(H,17,20)
InChIKeyXRIXGVJTGQNHDN-UHFFFAOYSA-N
XLogP1.81
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[benzyl(ethylcarbamothioyl)amino]propanamide
CID 24540900
3-[benzyl(methylcarbamothioyl)amino]propanamide
CID 24540897
1-benzyl-1-methyl-3-(2-methylprop-2-enyl)thiourea
CID 4166728
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
3-[benzyl(prop-2-enoyl)amino]propanamide
CID 54875316
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-4-bromobenzamide
CID 54791812
3-[benzyl-(2,2,2-trichloroacetyl)amino]propanamide
CID 154136275
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-3,5-dichlorobenzamide
CID 28642848
3-amino-N-(3-amino-3-oxopropyl)-N-benzyl-2,2-dimethylpropanamide
CID 115426371
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
N-[(3-amino-3-oxopropyl)-benzylcarbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28642838
N-(3-amino-3-oxopropyl)-N-benzyl-2-chlorobenzamide
CID 28642307

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide?
The IUPAC name of 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide (CID 24540914) is 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide.
What is the SMILES notation for 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide?
The canonical SMILES for 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide is C=C(C)CNC(=S)N(CCC(N)=O)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide?
The InChIKey is XRIXGVJTGQNHDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12(2)10-17-15(20)18(9-8-14(16)19)11-13-6-4-3-5-7-13/h3-7H,1,8-11H2,2H3,(H2,16,19)(H,17,20).
What are the key properties of 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide?
3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide has a molecular weight of 291.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-methylprop-2-enylcarbamothioyl)amino]propanamide is sourced from PubChem (CID 24540914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).