3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide

C20H24N4O2S — CID 16664467

IUPAC3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=S)NCCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H24N4O2S/c1-21-19(26)17-9-5-8-16(12-17)14-24-20(27)22-11-10-18(25)23-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,21,26)(H,23,25)(H2,22,24,27)
InChIKeyYKNIXIMVPPCPJF-UHFFFAOYSA-N
MW384.51 g/mol
LogP1.72
Rot. Bonds8

About 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide

3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide (PubChem CID 16664467) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide
PubChem CID16664467
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(CNC(=S)NCCC(=O)NCc2ccccc2)c1
InChIInChI=1S/C20H24N4O2S/c1-21-19(26)17-9-5-8-16(12-17)14-24-20(27)22-11-10-18(25)23-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,21,26)(H,23,25)(H2,22,24,27)
InChIKeyYKNIXIMVPPCPJF-UHFFFAOYSA-N
XLogP1.72
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[N-[3-(benzylamino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633471
N-methyl-3-[[4-(methylamino)butanoylamino]methyl]benzamide
CID 119719954
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
3-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]-N-methylbenzamide
CID 46593452
N-(benzylcarbamothioyl)benzamide
CID 700976
3-[[[(benzylamino)-(dimethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058875
3-[(butanoylamino)methyl]benzoic acid
CID 60895851
N-methyl-3-[(2-phenylbutanoylamino)methyl]benzamide
CID 46592660
N-[3-oxo-3-[[3-(phenylmethoxymethyl)phenyl]methylamino]propyl]benzamide
CID 46465050
N-methyl-3-[[[2-(2-methylindol-1-yl)acetyl]amino]methyl]benzamide
CID 30858933
N-methyl-3-[[4-(5-phenyl-1,3-oxazol-2-yl)butanoylamino]methyl]benzamide
CID 55690441
3-[[[2-(dimethylamino)-1-phenylethyl]carbamoylamino]methyl]-N-methylbenzamide
CID 86994360

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide?
The IUPAC name of 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide (CID 16664467) is 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide is CNC(=O)c1cccc(CNC(=S)NCCC(=O)NCc2ccccc2)c1.
What is the InChIKey of 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide?
The InChIKey is YKNIXIMVPPCPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-21-19(26)17-9-5-8-16(12-17)14-24-20(27)22-11-10-18(25)23-13-15-6-3-2-4-7-15/h2-9,12H,10-11,13-14H2,1H3,(H,21,26)(H,23,25)(H2,22,24,27).
What are the key properties of 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide?
3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide has a molecular weight of 384.51 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(benzylamino)-3-oxopropyl]carbamothioylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 16664467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).