N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide

C19H20N4O4S — CID 46760674

IUPACN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O4S/c1-22(2)17(24)11-8-13-6-9-15(10-7-13)20-19(28)21-18(25)14-4-3-5-16(12-14)23(26)27/h3-7,9-10,12H,8,11H2,1-2H3,(H2,20,21,25,28)
InChIKeyVUUOVXURYMOTRU-UHFFFAOYSA-N
MW400.46 g/mol
LogP2.74
Rot. Bonds6

About N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide

N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 46760674) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID46760674
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC NameN-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N4O4S/c1-22(2)17(24)11-8-13-6-9-15(10-7-13)20-19(28)21-18(25)14-4-3-5-16(12-14)23(26)27/h3-7,9-10,12H,8,11H2,1-2H3,(H2,20,21,25,28)
InChIKeyVUUOVXURYMOTRU-UHFFFAOYSA-N
XLogP2.74
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-3,5-dinitrobenzamide
CID 46760334
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 46760783
3-nitro-N-[[3-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17223130
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 46760745
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 46760781
3,5-dichloro-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760777
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
3,5-dinitro-N-[[4-(3-phenylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 17233673
2-methyl-N-[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]benzamide
CID 17251724
3-nitro-N-(4-propylphenyl)benzamide
CID 8803025
3-bromo-N-[[3-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 54792322

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide (CID 46760674) is N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide is CN(C)C(=O)CCc1ccc(NC(=S)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is VUUOVXURYMOTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-22(2)17(24)11-8-13-6-9-15(10-7-13)20-19(28)21-18(25)14-4-3-5-16(12-14)23(26)27/h3-7,9-10,12H,8,11H2,1-2H3,(H2,20,21,25,28).
What are the key properties of N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide?
N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 400.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 46760674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).