2-oxopropyl N-phenylazepane-1-carboximidothioate

C16H22N2OS — CID 9458490

IUPAC2-oxopropyl N-phenylazepane-1-carboximidothioate
SMILESCC(=O)CS/C(=N\c1ccccc1)N1CCCCCC1
InChIInChI=1S/C16H22N2OS/c1-14(19)13-20-16(17-15-9-5-4-6-10-15)18-11-7-2-3-8-12-18/h4-6,9-10H,2-3,7-8,11-13H2,1H3/b17-16-
InChIKeyYDHDIHSMVQDBBY-MSUUIHNZSA-N
MW290.43 g/mol
LogP3.87
Rot. Bonds3

About 2-oxopropyl N-phenylazepane-1-carboximidothioate

2-oxopropyl N-phenylazepane-1-carboximidothioate (PubChem CID 9458490) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-oxopropyl N-phenylazepane-1-carboximidothioate.

Molecular Properties

Compound Name2-oxopropyl N-phenylazepane-1-carboximidothioate
PubChem CID9458490
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name2-oxopropyl N-phenylazepane-1-carboximidothioate
SMILESCC(=O)CS/C(=N\c1ccccc1)N1CCCCCC1
InChIInChI=1S/C16H22N2OS/c1-14(19)13-20-16(17-15-9-5-4-6-10-15)18-11-7-2-3-8-12-18/h4-6,9-10H,2-3,7-8,11-13H2,1H3/b17-16-
InChIKeyYDHDIHSMVQDBBY-MSUUIHNZSA-N
XLogP3.87
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
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-(4-chlorophenyl)-2-oxoethyl] N-phenylpyrrolidine-1-carboximidothioate
CID 9457367
[2-(2-methoxyanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9457019
[2-(2,5-dimethylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9423360
[2-(ethylsulfonylamino)-3-(N-phenyl-C-piperidin-1-ylcarbonimidoyl)sulfanylpropyl] N-phenylpiperidine-1-carboximidothioate
CID 166451349
[2-(4-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9423322
[2-(naphthalen-1-ylamino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9458349
tert-butylsulfanyl N-phenylpiperidine-1-carboximidothioate
CID 604330
[2-(2-chloro-4-methylanilino)-2-oxoethyl] N-phenylazepane-1-carboximidothioate
CID 9422848
[2-(3-fluoroanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422915
[2-(furan-2-ylmethylamino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9458136
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] N-phenylpiperidine-1-carboximidothioate
CID 9422698
[2-(4-acetylanilino)-2-oxoethyl] 4-methyl-N-phenylpiperazin-4-ium-1-carboximidothioate
CID 9423205

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl N-phenylazepane-1-carboximidothioate?
The IUPAC name of 2-oxopropyl N-phenylazepane-1-carboximidothioate (CID 9458490) is 2-oxopropyl N-phenylazepane-1-carboximidothioate.
What is the SMILES notation for 2-oxopropyl N-phenylazepane-1-carboximidothioate?
The canonical SMILES for 2-oxopropyl N-phenylazepane-1-carboximidothioate is CC(=O)CS/C(=N\c1ccccc1)N1CCCCCC1.
What is the InChIKey of 2-oxopropyl N-phenylazepane-1-carboximidothioate?
The InChIKey is YDHDIHSMVQDBBY-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H22N2OS/c1-14(19)13-20-16(17-15-9-5-4-6-10-15)18-11-7-2-3-8-12-18/h4-6,9-10H,2-3,7-8,11-13H2,1H3/b17-16-.
What are the key properties of 2-oxopropyl N-phenylazepane-1-carboximidothioate?
2-oxopropyl N-phenylazepane-1-carboximidothioate has a molecular weight of 290.43 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl N-phenylazepane-1-carboximidothioate is sourced from PubChem (CID 9458490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).