3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine

C10H13N5O2S — CID 63091921

IUPAC3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine
SMILESCc1csc(C(C)Nc2c([N+](=O)[O-])ncn2C)n1
InChIInChI=1S/C10H13N5O2S/c1-6-4-18-10(12-6)7(2)13-9-8(15(16)17)11-5-14(9)3/h4-5,7,13H,1-3H3
InChIKeyHUGFIIQGRDGXBY-UHFFFAOYSA-N
MW267.31 g/mol
LogP2.27
Rot. Bonds4

About 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine

3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine (PubChem CID 63091921) has the molecular formula C10H13N5O2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine
PubChem CID63091921
Molecular FormulaC10H13N5O2S
Molecular Weight267.31 g/mol
Exact Mass267.08
IUPAC Name3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine
SMILESCc1csc(C(C)Nc2c([N+](=O)[O-])ncn2C)n1
InChIInChI=1S/C10H13N5O2S/c1-6-4-18-10(12-6)7(2)13-9-8(15(16)17)11-5-14(9)3/h4-5,7,13H,1-3H3
InChIKeyHUGFIIQGRDGXBY-UHFFFAOYSA-N
XLogP2.27
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 52.27
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine (CID 63091921) is 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine is Cc1csc(C(C)Nc2c([N+](=O)[O-])ncn2C)n1.
What is the InChIKey of 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine?
The InChIKey is HUGFIIQGRDGXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2S/c1-6-4-18-10(12-6)7(2)13-9-8(15(16)17)11-5-14(9)3/h4-5,7,13H,1-3H3.
What are the key properties of 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine?
3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine has a molecular weight of 267.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 63091921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).