methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate

C18H23N3O3S — CID 70596494

IUPACmethyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate
SMILESCOc1cc(C#N)c(/N=C(\SC)N2CCC(C(C)=O)CC2)cc1OC
InChIInChI=1S/C18H23N3O3S/c1-12(22)13-5-7-21(8-6-13)18(25-4)20-15-10-17(24-3)16(23-2)9-14(15)11-19/h9-10,13H,5-8H2,1-4H3/b20-18-
InChIKeyHRCPOXADJAVZGT-ZZEZOPTASA-N
MW361.47 g/mol
LogP3.23
Rot. Bonds4

About methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate

methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate (PubChem CID 70596494) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate.

Molecular Properties

Compound Namemethyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate
PubChem CID70596494
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Namemethyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate
SMILESCOc1cc(C#N)c(/N=C(\SC)N2CCC(C(C)=O)CC2)cc1OC
InChIInChI=1S/C18H23N3O3S/c1-12(22)13-5-7-21(8-6-13)18(25-4)20-15-10-17(24-3)16(23-2)9-14(15)11-19/h9-10,13H,5-8H2,1-4H3/b20-18-
InChIKeyHRCPOXADJAVZGT-ZZEZOPTASA-N
XLogP3.23
TPSA74.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile
CID 14068995
ethyl 1-[N-(2-cyano-4,5-dimethoxyphenyl)-C-methoxycarbonimidoyl]sulfanylpiperidine-4-carboxylate
CID 88776830
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
2-cyano-4-methoxy-N-methyl-5-(methylamino)benzamide
CID 171530719
1-(3-cyanobenzoyl)-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 38646862
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
1-acetyl-N-(4-chloro-2,5-dimethoxyphenyl)piperidine-4-carboxamide
CID 6466145
1-(3,4-dimethoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 963964
1-[(5-cyano-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122078336
methyl 4-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110754248
N-(2-methoxy-5-methylphenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113007595

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate?
The IUPAC name of methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate (CID 70596494) is methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate.
What is the SMILES notation for methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate?
The canonical SMILES for methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate is COc1cc(C#N)c(/N=C(\SC)N2CCC(C(C)=O)CC2)cc1OC.
What is the InChIKey of methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate?
The InChIKey is HRCPOXADJAVZGT-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(22)13-5-7-21(8-6-13)18(25-4)20-15-10-17(24-3)16(23-2)9-14(15)11-19/h9-10,13H,5-8H2,1-4H3/b20-18-.
What are the key properties of methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate?
methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate has a molecular weight of 361.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-N-(2-cyano-4,5-dimethoxyphenyl)piperidine-1-carboximidothioate is sourced from PubChem (CID 70596494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).