N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide

C19H21N3O2S — CID 4937547

IUPACN-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
SMILESCCC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-3-17(23)21-19(25)20-16-12-8-7-11-15(16)18(24)22(2)13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H2,20,21,23,25)
InChIKeyHJUALWLBRMTZIK-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.18
Rot. Bonds5

About N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide

N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide (PubChem CID 4937547) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
PubChem CID4937547
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide
SMILESCCC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-3-17(23)21-19(25)20-16-12-8-7-11-15(16)18(24)22(2)13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H2,20,21,23,25)
InChIKeyHJUALWLBRMTZIK-UHFFFAOYSA-N
XLogP3.18
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.18
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

N-benzyl-2-(hexanoylcarbamothioylamino)-N-methylbenzamide
CID 4954109
N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163913
N-benzyl-2-[(4-chlorobenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4937543
ethyl (E)-4-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-4-oxobut-2-enoate
CID 6234302
N-benzyl-2-[(2-methoxyacetyl)amino]-N-methylbenzamide
CID 17311924
3-phenylpropyl 5-[[2-[benzyl(methyl)carbamoyl]phenyl]carbamothioylamino]-5-oxopentanoate
CID 4923432
N-benzyl-N-methyl-2-[(2-pentoxybenzoyl)carbamothioylamino]benzamide
CID 4947209
N-benzyl-N-methyl-2-(3-naphthalen-1-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4937556
N-benzyl-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-methylbenzamide
CID 6234295
N-benzyl-2-[4-(2,4-dichlorophenoxy)butanoylcarbamothioylamino]-N-methylbenzamide
CID 4937559
N-benzyl-2-[(4-heptoxybenzoyl)carbamothioylamino]-N-methylbenzamide
CID 4950992
N-benzyl-N-methyl-2-(2-methylpropanoylamino)benzamide
CID 30336748

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide?
The IUPAC name of N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide (CID 4937547) is N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide?
The canonical SMILES for N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide is CCC(=O)NC(=S)Nc1ccccc1C(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide?
The InChIKey is HJUALWLBRMTZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-17(23)21-19(25)20-16-12-8-7-11-15(16)18(24)22(2)13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3,(H2,20,21,23,25).
What are the key properties of N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide?
N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide has a molecular weight of 355.46 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(propanoylcarbamothioylamino)benzamide is sourced from PubChem (CID 4937547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).