[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate

C25H27N3OS — CID 9458349

IUPAC[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCCCC1)Nc1cccc2ccccc12
InChIInChI=1S/C25H27N3OS/c29-24(27-23-16-10-12-20-11-6-7-15-22(20)23)19-30-25(26-21-13-4-3-5-14-21)28-17-8-1-2-9-18-28/h3-7,10-16H,1-2,8-9,17-19H2,(H,27,29)/b26-25+
InChIKeyYYEDPGUXVMGQGW-OCEACIFDSA-N
MW417.58 g/mol
LogP6.08
Rot. Bonds4

About [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate

[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate (PubChem CID 9458349) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate.

Molecular Properties

Compound Name[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
PubChem CID9458349
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
SMILESO=C(CS/C(=N/c1ccccc1)N1CCCCCC1)Nc1cccc2ccccc12
InChIInChI=1S/C25H27N3OS/c29-24(27-23-16-10-12-20-11-6-7-15-22(20)23)19-30-25(26-21-13-4-3-5-14-21)28-17-8-1-2-9-18-28/h3-7,10-16H,1-2,8-9,17-19H2,(H,27,29)/b26-25+
InChIKeyYYEDPGUXVMGQGW-OCEACIFDSA-N
XLogP6.08
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9457019
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(5-chloro-2-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423812
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9457796
[2-(2-ethoxyanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9423427
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylmorpholine-4-carboximidothioate
CID 9423355
[2-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367

Frequently Asked Questions

What is the IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The IUPAC name of [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate (CID 9458349) is [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate.
What is the SMILES notation for [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The canonical SMILES for [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate is O=C(CS/C(=N/c1ccccc1)N1CCCCCC1)Nc1cccc2ccccc12.
What is the InChIKey of [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
The InChIKey is YYEDPGUXVMGQGW-OCEACIFDSA-N. The full InChI is InChI=1S/C25H27N3OS/c29-24(27-23-16-10-12-20-11-6-7-15-22(20)23)19-30-25(26-21-13-4-3-5-14-21)28-17-8-1-2-9-18-28/h3-7,10-16H,1-2,8-9,17-19H2,(H,27,29)/b26-25+.
What are the key properties of [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate?
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate has a molecular weight of 417.58 g/mol, XLogP of 6.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate is sourced from PubChem (CID 9458349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).