N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide

C23H23N3O2S — CID 17187698

IUPACN-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C23H23N3O2S/c1-2-7-21(27)24-18-11-6-12-19(15-18)25-23(29)26-22(28)14-17-10-5-9-16-8-3-4-13-20(16)17/h3-6,8-13,15H,2,7,14H2,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeyPFIHDRPOFLQICT-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.63
Rot. Bonds6

About N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide

N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide (PubChem CID 17187698) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
PubChem CID17187698
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1
InChIInChI=1S/C23H23N3O2S/c1-2-7-21(27)24-18-11-6-12-19(15-18)25-23(29)26-22(28)14-17-10-5-9-16-8-3-4-13-20(16)17/h3-6,8-13,15H,2,7,14H2,1H3,(H,24,27)(H2,25,26,28,29)
InChIKeyPFIHDRPOFLQICT-UHFFFAOYSA-N
XLogP4.63
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.63
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

N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17205199
N-[(3-methylsulfanylphenyl)carbamothioyl]-2-naphthalen-1-ylacetamide
CID 1302090
2-methyl-N-[4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]propanamide
CID 17188042
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
N-methyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 28642901
N-[[3-(4-methylpiperazine-1-carbonyl)phenyl]carbamothioyl]-2-naphthalen-1-ylacetamide
CID 26158630
N-[[3-(butanoylamino)phenyl]carbamothioyl]-2-iodobenzamide
CID 3395761
N,N-dimethyl-4-[(2-naphthalen-1-ylacetyl)carbamothioylamino]benzamide
CID 17231499
N-(naphthalen-1-ylcarbamothioyl)butanamide
CID 916625
N-[3-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]phenyl]hexanamide
CID 26161849
N-[[3-(butanoylamino)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17187694
N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 17189167

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide?
The IUPAC name of N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide (CID 17187698) is N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide.
What is the SMILES notation for N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide?
The canonical SMILES for N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide is CCCC(=O)Nc1cccc(NC(=S)NC(=O)Cc2cccc3ccccc23)c1.
What is the InChIKey of N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide?
The InChIKey is PFIHDRPOFLQICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-2-7-21(27)24-18-11-6-12-19(15-18)25-23(29)26-22(28)14-17-10-5-9-16-8-3-4-13-20(16)17/h3-6,8-13,15H,2,7,14H2,1H3,(H,24,27)(H2,25,26,28,29).
What are the key properties of N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide?
N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide has a molecular weight of 405.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-naphthalen-1-ylacetyl)carbamothioylamino]phenyl]butanamide is sourced from PubChem (CID 17187698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).