2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate

C9H12N6O4S — CID 21390859

IUPAC2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1c([N+](=O)[O-])cnc1/C=N/NC(N)=S
InChIInChI=1S/C9H12N6O4S/c1-6(16)19-3-2-14-7(4-12-13-9(10)20)11-5-8(14)15(17)18/h4-5H,2-3H2,1H3,(H3,10,13,20)/b12-4+
InChIKeyPVMUJJKBWLAVHG-UUILKARUSA-N
MW300.30 g/mol
LogP-0.48
Rot. Bonds6

About 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate

2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate (PubChem CID 21390859) has the molecular formula C9H12N6O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate
PubChem CID21390859
Molecular FormulaC9H12N6O4S
Molecular Weight300.30 g/mol
Exact Mass300.06
IUPAC Name2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate
SMILESCC(=O)OCCn1c([N+](=O)[O-])cnc1/C=N/NC(N)=S
InChIInChI=1S/C9H12N6O4S/c1-6(16)19-3-2-14-7(4-12-13-9(10)20)11-5-8(14)15(17)18/h4-5H,2-3H2,1H3,(H3,10,13,20)/b12-4+
InChIKeyPVMUJJKBWLAVHG-UUILKARUSA-N
XLogP-0.48
TPSA137.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate?
The IUPAC name of 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate (CID 21390859) is 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate.
What is the SMILES notation for 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate?
The canonical SMILES for 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate is CC(=O)OCCn1c([N+](=O)[O-])cnc1/C=N/NC(N)=S.
What is the InChIKey of 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate?
The InChIKey is PVMUJJKBWLAVHG-UUILKARUSA-N. The full InChI is InChI=1S/C9H12N6O4S/c1-6(16)19-3-2-14-7(4-12-13-9(10)20)11-5-8(14)15(17)18/h4-5H,2-3H2,1H3,(H3,10,13,20)/b12-4+.
What are the key properties of 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate?
2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate has a molecular weight of 300.30 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-(carbamothioylhydrazinylidene)methyl]-5-nitroimidazol-1-yl]ethyl acetate is sourced from PubChem (CID 21390859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).