2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate

C11H15N5O5S — CID 11151620

IUPAC2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(N)=S
InChIInChI=1S/C11H15N5O5S/c1-7-13-6-9(16(19)20)15(7)4-5-21-10(18)3-2-8(17)14-11(12)22/h6H,2-5H2,1H3,(H3,12,14,17,22)
InChIKeyAHODWIDNBQVYEA-UHFFFAOYSA-N
MW329.34 g/mol
LogP-0.22
Rot. Bonds7

About 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate

2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate (PubChem CID 11151620) has the molecular formula C11H15N5O5S and a molecular weight of 329.34 g/mol. Its IUPAC name is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate
PubChem CID11151620
Molecular FormulaC11H15N5O5S
Molecular Weight329.34 g/mol
Exact Mass329.08
IUPAC Name2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate
SMILESCc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(N)=S
InChIInChI=1S/C11H15N5O5S/c1-7-13-6-9(16(19)20)15(7)4-5-21-10(18)3-2-8(17)14-11(12)22/h6H,2-5H2,1H3,(H3,12,14,17,22)
InChIKeyAHODWIDNBQVYEA-UHFFFAOYSA-N
XLogP-0.22
TPSA142.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate?
The IUPAC name of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate (CID 11151620) is 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate.
What is the SMILES notation for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate?
The canonical SMILES for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate is Cc1ncc([N+](=O)[O-])n1CCOC(=O)CCC(=O)NC(N)=S.
What is the InChIKey of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate?
The InChIKey is AHODWIDNBQVYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O5S/c1-7-13-6-9(16(19)20)15(7)4-5-21-10(18)3-2-8(17)14-11(12)22/h6H,2-5H2,1H3,(H3,12,14,17,22).
What are the key properties of 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate?
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate has a molecular weight of 329.34 g/mol, XLogP of -0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-nitroimidazol-1-yl)ethyl 4-(carbamothioylamino)-4-oxobutanoate is sourced from PubChem (CID 11151620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).