N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide

C21H25N3O2S — CID 26164133

IUPACN,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2C)c1
InChIInChI=1S/C21H25N3O2S/c1-4-24(5-2)20(26)17-11-8-12-18(13-17)22-21(27)23-19(25)14-16-10-7-6-9-15(16)3/h6-13H,4-5,14H2,1-3H3,(H2,22,23,25,27)
InChIKeyLORNERVSDUBCNS-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.53
Rot. Bonds6

About N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide

N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (PubChem CID 26164133) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
PubChem CID26164133
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC NameN,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2C)c1
InChIInChI=1S/C21H25N3O2S/c1-4-24(5-2)20(26)17-11-8-12-18(13-17)22-21(27)23-19(25)14-16-10-7-6-9-15(16)3/h6-13H,4-5,14H2,1-3H3,(H2,22,23,25,27)
InChIKeyLORNERVSDUBCNS-UHFFFAOYSA-N
XLogP3.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.53
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-ethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164210
3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]-N-propan-2-ylbenzamide
CID 26164149
2-methyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]propanamide
CID 26164125
N-(3-methoxypropyl)-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26164239
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
4-tert-butyl-N-[3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]phenyl]benzamide
CID 26164219
N,N-diethyl-3-[[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 8596359
3-[[2-(2,6-dimethylanilino)acetyl]amino]-N,N-diethylbenzamide
CID 54818144
N,N-diethyl-3-[(2-hydroxy-2-phenylacetyl)amino]benzamide
CID 111432146
3-N,3-N-diethyl-1-N-[(2-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054218
3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]carbamothioylamino]-N,N-diethylbenzamide
CID 17194880
N,N-diethyl-3-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17194962

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (CID 26164133) is N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)Cc2ccccc2C)c1.
What is the InChIKey of N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The InChIKey is LORNERVSDUBCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-24(5-2)20(26)17-11-8-12-18(13-17)22-21(27)23-19(25)14-16-10-7-6-9-15(16)3/h6-13H,4-5,14H2,1-3H3,(H2,22,23,25,27).
What are the key properties of N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide has a molecular weight of 383.52 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 26164133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).