N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide

C22H21N3O2S — CID 17205199

IUPACN-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N3O2S/c1-2-20(26)23-17-10-12-18(13-11-17)24-22(28)25-21(27)14-16-8-5-7-15-6-3-4-9-19(15)16/h3-13H,2,14H2,1H3,(H,23,26)(H2,24,25,27,28)
InChIKeyDMMDZXBRIUVGIE-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.24
Rot. Bonds5

About N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide

N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide (PubChem CID 17205199) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
PubChem CID17205199
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)cc1
InChIInChI=1S/C22H21N3O2S/c1-2-20(26)23-17-10-12-18(13-11-17)24-22(28)25-21(27)14-16-8-5-7-15-6-3-4-9-19(15)16/h3-13H,2,14H2,1H3,(H,23,26)(H2,24,25,27,28)
InChIKeyDMMDZXBRIUVGIE-UHFFFAOYSA-N
XLogP4.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
N-methyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 28642901
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
CID 17187698
N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 17231499
N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 1302090
N-(3-methoxypropyl)-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 17205303
2-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099678
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778586
N-[(2,3-dimethylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 4778596
3-(2-chlorophenyl)-N-[[4-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17205269
1-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]thiourea
CID 9469486
N-(benzylcarbamothioyl)-2-naphthalen-1-ylacetamide
CID 920719

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide?
The IUPAC name of N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide (CID 17205199) is N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide.
What is the SMILES notation for N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide?
The canonical SMILES for N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide is CCC(=O)Nc1ccc(NC(=S)NC(=O)Cc2cccc3ccccc23)cc1.
What is the InChIKey of N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide?
The InChIKey is DMMDZXBRIUVGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-2-20(26)23-17-10-12-18(13-11-17)24-22(28)25-21(27)14-16-8-5-7-15-6-3-4-9-19(15)16/h3-13H,2,14H2,1H3,(H,23,26)(H2,24,25,27,28).
What are the key properties of N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide?
N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide has a molecular weight of 391.50 g/mol, XLogP of 4.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide is sourced from PubChem (CID 17205199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).