[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium

C16H22N2O4S — CID 155692859

IUPAC[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
SMILESCOC(=O)c1cc(OC)cc(C)c1NC(=O)C1([N+](C)(C)[S-])CC1
InChIInChI=1S/C16H22N2O4S/c1-10-8-11(21-4)9-12(14(19)22-5)13(10)17-15(20)16(6-7-16)18(2,3)23/h8-9H,6-7H2,1-5H3,(H,17,20)
InChIKeyJVTIYOWKJLGPKW-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.80
Rot. Bonds5

About [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium

[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium (PubChem CID 155692859) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium.

Molecular Properties

Compound Name[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
PubChem CID155692859
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium
SMILESCOC(=O)c1cc(OC)cc(C)c1NC(=O)C1([N+](C)(C)[S-])CC1
InChIInChI=1S/C16H22N2O4S/c1-10-8-11(21-4)9-12(14(19)22-5)13(10)17-15(20)16(6-7-16)18(2,3)23/h8-9H,6-7H2,1-5H3,(H,17,20)
InChIKeyJVTIYOWKJLGPKW-UHFFFAOYSA-N
XLogP1.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(2-ethoxycarbonyl-4-methoxy-6-methylphenyl)carbamoyl]cyclobutyl]-diethyl-ethylazanium
CID 162096456
ethyl 5-methoxy-3-methyl-2-[[1-(1-methylpiperidin-1-ium-1-yl)cyclopropanecarbonyl]amino]benzoate
CID 155693045
methyl 2-[[2-(1-ethylpyrrolidin-1-ium-1-yl)acetyl]amino]-5-methoxy-3-methylbenzoate
CID 158369787
methyl 5-methoxy-3-methyl-2-[[2-(methylamino)-2-(1-methylpyrrolidin-1-ium-1-yl)acetyl]amino]benzoate
CID 155692839
[1-[(4-chloro-2-ethoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-diethyl-methylazanium
CID 155693014
5-methoxy-2-methoxycarbonyl-3-methylbenzoic acid
CID 14207577
N-(4-methoxy-2,6-dimethylphenyl)acetamide
CID 5268765
[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethylazanium
CID 155693070
methyl 2-[[1-(1-ethylazepan-1-ium-1-yl)cyclopropanecarbonyl]amino]-3,5-dimethylbenzoate
CID 157440074
1-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)cyclopropane-1-carboxamide;yttrium
CID 162140347
[1-[(4-chloro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclobutyl]-dimethyl-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269653
diethyl-[1-[(4-fluoro-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-(2-oxo-2-phenylmethoxyethyl)azanium
CID 170269678

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium?
The IUPAC name of [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium (CID 155692859) is [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium.
What is the SMILES notation for [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium?
The canonical SMILES for [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium is COC(=O)c1cc(OC)cc(C)c1NC(=O)C1([N+](C)(C)[S-])CC1.
What is the InChIKey of [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium?
The InChIKey is JVTIYOWKJLGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-10-8-11(21-4)9-12(14(19)22-5)13(10)17-15(20)16(6-7-16)18(2,3)23/h8-9H,6-7H2,1-5H3,(H,17,20).
What are the key properties of [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium?
[1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium has a molecular weight of 338.43 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxy-2-methoxycarbonyl-6-methylphenyl)carbamoyl]cyclopropyl]-dimethyl-sulfidoazanium is sourced from PubChem (CID 155692859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).