ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate

C15H22N4O4S2 — CID 70696442

IUPACethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)SCCn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C15H22N4O4S2/c1-3-23-14(20)12-4-6-17(7-5-12)15(24)25-9-8-18-11(2)16-10-13(18)19(21)22/h10,12H,3-9H2,1-2H3
InChIKeyRSFVEGCCUWQUAT-UHFFFAOYSA-N
MW386.50 g/mol
LogP2.39
Rot. Bonds6

About ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate

ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate (PubChem CID 70696442) has the molecular formula C15H22N4O4S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate
PubChem CID70696442
Molecular FormulaC15H22N4O4S2
Molecular Weight386.50 g/mol
Exact Mass386.11
IUPAC Nameethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)SCCn2c([N+](=O)[O-])cnc2C)CC1
InChIInChI=1S/C15H22N4O4S2/c1-3-23-14(20)12-4-6-17(7-5-12)15(24)25-9-8-18-11(2)16-10-13(18)19(21)22/h10,12H,3-9H2,1-2H3
InChIKeyRSFVEGCCUWQUAT-UHFFFAOYSA-N
XLogP2.39
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
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[1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidin-4-yl]methyl carbamate
CID 175548458
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CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-sulfanylethyl carbonate
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ethyl 4-[2-hydroxy-3-(2-methyl-5-nitroimidazol-1-yl)propyl]piperazine-1-carboxylate
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2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-(4-methylpiperazin-1-yl)acetate
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ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate (CID 70696442) is ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)SCCn2c([N+](=O)[O-])cnc2C)CC1.
What is the InChIKey of ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate?
The InChIKey is RSFVEGCCUWQUAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4S2/c1-3-23-14(20)12-4-6-17(7-5-12)15(24)25-9-8-18-11(2)16-10-13(18)19(21)22/h10,12H,3-9H2,1-2H3.
What are the key properties of ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate?
ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate has a molecular weight of 386.50 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 70696442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).