N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide

C22H21N3O2S — CID 17231499

IUPACN,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N3O2S/c1-25(2)21(27)16-10-12-18(13-11-16)23-22(28)24-20(26)14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13H,14H2,1-2H3,(H2,23,24,26,28)
InChIKeyBZXIBWLJMZHXJV-UHFFFAOYSA-N
MW391.50 g/mol
LogP3.60
Rot. Bonds4

About N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide

N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide (PubChem CID 17231499) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
PubChem CID17231499
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
SMILESCN(C)C(=O)c1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N3O2S/c1-25(2)21(27)16-10-12-18(13-11-16)23-22(28)24-20(26)14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13H,14H2,1-2H3,(H2,23,24,26,28)
InChIKeyBZXIBWLJMZHXJV-UHFFFAOYSA-N
XLogP3.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 53.60
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-methyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 28642901
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17205199
N-(3-methoxypropyl)-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 17205303
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 1302090
4-[(4-methoxyphenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 8684720
N-(benzylcarbamothioyl)-2-naphthalen-1-ylacetamide
CID 920719
N,N-dimethyl-3-[[(2-naphthalen-1-ylacetyl)amino]methyl]benzamide
CID 46424485
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586
4-(heptanoylcarbamothioylamino)-N,N-dimethylbenzamide
CID 54788949
N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778596

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide?
The IUPAC name of N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide (CID 17231499) is N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide?
The canonical SMILES for N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide is CN(C)C(=O)c1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)cc1.
What is the InChIKey of N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide?
The InChIKey is BZXIBWLJMZHXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-25(2)21(27)16-10-12-18(13-11-16)23-22(28)24-20(26)14-17-8-5-7-15-6-3-4-9-19(15)17/h3-13H,14H2,1-2H3,(H2,23,24,26,28).
What are the key properties of N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide?
N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide has a molecular weight of 391.50 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide is sourced from PubChem (CID 17231499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).