3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide

C21H24Cl2N4O2S — CID 87280785

IUPAC3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
SMILESCN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H24Cl2N4O2S/c1-27(2)10-4-3-5-19(28)24-17-6-8-18(9-7-17)25-21(30)26-20(29)14-11-15(22)13-16(23)12-14/h6-9,11-13H,3-5,10H2,1-2H3,(H,24,28)(H2,25,26,29,30)
InChIKeyGUXFDSURXRXQFP-UHFFFAOYSA-N
MW467.42 g/mol
LogP4.79
Rot. Bonds8

About 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide

3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide (PubChem CID 87280785) has the molecular formula C21H24Cl2N4O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
PubChem CID87280785
Molecular FormulaC21H24Cl2N4O2S
Molecular Weight467.42 g/mol
Exact Mass466.10
IUPAC Name3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
SMILESCN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C21H24Cl2N4O2S/c1-27(2)10-4-3-5-19(28)24-17-6-8-18(9-7-17)25-21(30)26-20(29)14-11-15(22)13-16(23)12-14/h6-9,11-13H,3-5,10H2,1-2H3,(H,24,28)(H2,25,26,29,30)
InChIKeyGUXFDSURXRXQFP-UHFFFAOYSA-N
XLogP4.79
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800
N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-ethylbenzamide;hydrochloride
CID 87280606
N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-4-propylbenzamide
CID 57400270
4-bromo-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]-3-methylbenzamide;hydrochloride
CID 87280640
3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760777
3-chloro-N-[[4-(hexanoylamino)phenyl]carbamothioyl]-4-methoxybenzamide
CID 91310284
3-chloro-N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide;hydrochloride
CID 158882816
N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 162212336
3,5-dichloro-N-[(3-chloro-4-methylphenyl)carbamothioyl]benzamide
CID 17133786
N-[[4-(hexanoylamino)phenyl]carbamothioyl]-3,4-dimethoxy-5-methylbenzamide
CID 90780123
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide (CID 87280785) is 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide is CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide?
The InChIKey is GUXFDSURXRXQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2S/c1-27(2)10-4-3-5-19(28)24-17-6-8-18(9-7-17)25-21(30)26-20(29)14-11-15(22)13-16(23)12-14/h6-9,11-13H,3-5,10H2,1-2H3,(H,24,28)(H2,25,26,29,30).
What are the key properties of 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide?
3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide has a molecular weight of 467.42 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 87280785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).