3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine

C10H12N4O2S — CID 47281706

IUPAC3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
SMILESCc1ccc(CNc2c([N+](=O)[O-])ncn2C)s1
InChIInChI=1S/C10H12N4O2S/c1-7-3-4-8(17-7)5-11-9-10(14(15)16)12-6-13(9)2/h3-4,6,11H,5H2,1-2H3
InChIKeyMZUMNVQQLDNVBK-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.31
Rot. Bonds4

About 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine

3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine (PubChem CID 47281706) has the molecular formula C10H12N4O2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine.

Molecular Properties

Compound Name3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
PubChem CID47281706
Molecular FormulaC10H12N4O2S
Molecular Weight252.30 g/mol
Exact Mass252.07
IUPAC Name3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine
SMILESCc1ccc(CNc2c([N+](=O)[O-])ncn2C)s1
InChIInChI=1S/C10H12N4O2S/c1-7-3-4-8(17-7)5-11-9-10(14(15)16)12-6-13(9)2/h3-4,6,11H,5H2,1-2H3
InChIKeyMZUMNVQQLDNVBK-UHFFFAOYSA-N
XLogP2.31
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine?
The IUPAC name of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine (CID 47281706) is 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine.
What is the SMILES notation for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine?
The canonical SMILES for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine is Cc1ccc(CNc2c([N+](=O)[O-])ncn2C)s1.
What is the InChIKey of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine?
The InChIKey is MZUMNVQQLDNVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2S/c1-7-3-4-8(17-7)5-11-9-10(14(15)16)12-6-13(9)2/h3-4,6,11H,5H2,1-2H3.
What are the key properties of 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine?
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine has a molecular weight of 252.30 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(5-methylthiophen-2-yl)methyl]-5-nitroimidazol-4-amine is sourced from PubChem (CID 47281706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).