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

C19H19Cl2N3O2S — CID 46760777

IUPAC3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2N3O2S/c1-24(2)17(25)8-5-12-3-6-16(7-4-12)22-19(27)23-18(26)13-9-14(20)11-15(21)10-13/h3-4,6-7,9-11H,5,8H2,1-2H3,(H2,22,23,26,27)
InChIKeyJSIRDRXJWWZFFM-UHFFFAOYSA-N
MW424.35 g/mol
LogP4.14
Rot. Bonds5

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

3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (PubChem CID 46760777) has the molecular formula C19H19Cl2N3O2S and a molecular weight of 424.35 g/mol. Its IUPAC name is 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
PubChem CID46760777
Molecular FormulaC19H19Cl2N3O2S
Molecular Weight424.35 g/mol
Exact Mass423.06
IUPAC Name3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2N3O2S/c1-24(2)17(25)8-5-12-3-6-16(7-4-12)22-19(27)23-18(26)13-9-14(20)11-15(21)10-13/h3-4,6-7,9-11H,5,8H2,1-2H3,(H2,22,23,26,27)
InChIKeyJSIRDRXJWWZFFM-UHFFFAOYSA-N
XLogP4.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.35
LogP ≤ 54.14
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

4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
2-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760702
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
CID 46760674
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-2-methylbenzamide
CID 46760697
N-[[4-(butanoylamino)phenyl]carbamothioyl]-3,5-dichlorobenzamide
CID 17202800
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745
3,5-dichloro-N-[[4-[5-(dimethylamino)pentanoylamino]phenyl]carbamothioyl]benzamide
CID 87280785
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 46760781
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-methylbutanamide
CID 46760710
3-bromo-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 46760761
3-bromo-4-butoxy-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760746

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide (CID 46760777) is 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is CN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
The InChIKey is JSIRDRXJWWZFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O2S/c1-24(2)17(25)8-5-12-3-6-16(7-4-12)22-19(27)23-18(26)13-9-14(20)11-15(21)10-13/h3-4,6-7,9-11H,5,8H2,1-2H3,(H2,22,23,26,27).
What are the key properties of 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide?
3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide has a molecular weight of 424.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 46760777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).