2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate

C12H18N4O3S2 — CID 70685970

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate
SMILESCc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(O)CC1
InChIInChI=1S/C12H18N4O3S2/c1-9-13-8-11(16(18)19)15(9)6-7-21-12(20)14-4-2-10(17)3-5-14/h8,10,17H,2-7H2,1H3
InChIKeyPLIRUABIUBMJJO-UHFFFAOYSA-N
MW330.44 g/mol
LogP1.57
Rot. Bonds4

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate (PubChem CID 70685970) has the molecular formula C12H18N4O3S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate
PubChem CID70685970
Molecular FormulaC12H18N4O3S2
Molecular Weight330.44 g/mol
Exact Mass330.08
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate
SMILESCc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(O)CC1
InChIInChI=1S/C12H18N4O3S2/c1-9-13-8-11(16(18)19)15(9)6-7-21-12(20)14-4-2-10(17)3-5-14/h8,10,17H,2-7H2,1H3
InChIKeyPLIRUABIUBMJJO-UHFFFAOYSA-N
XLogP1.57
TPSA84.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 1-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanylcarbothioyl]piperidine-4-carboxylate
CID 70696442
(2S,3S)-2,3-dihydroxybutanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-pyridin-2-ylpiperazine-1-carbodithioate
CID 45112813
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethyl N-(diaminomethylidene)carbamimidothioate
CID 83083017
methyl 2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]acetate
CID 156579839
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperidine-2,6-dione
CID 21491651
2-methyl-5-nitro-1-[2-(trifluoromethylsulfonyl)ethyl]imidazole
CID 162159619
1-(3,3-dimethylbutyl)-2-methyl-5-nitroimidazole
CID 122497314

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate (CID 70685970) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate is Cc1ncc([N+](=O)[O-])n1CCSC(=S)N1CCC(O)CC1.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate?
The InChIKey is PLIRUABIUBMJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3S2/c1-9-13-8-11(16(18)19)15(9)6-7-21-12(20)14-4-2-10(17)3-5-14/h8,10,17H,2-7H2,1H3.
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate has a molecular weight of 330.44 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-hydroxypiperidine-1-carbodithioate is sourced from PubChem (CID 70685970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).