2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide

C8H10N4O2S — CID 145125100

IUPAC2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide
SMILESCN(N)C(=S)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C8H10N4O2S/c1-11(10)8(15)6-3-2-5(12(13)14)4-7(6)9/h2-4H,9-10H2,1H3
InChIKeyPPLSWRREZZAMHR-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.66
Rot. Bonds2

About 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide

2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide (PubChem CID 145125100) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide.

Molecular Properties

Compound Name2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide
PubChem CID145125100
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide
SMILESCN(N)C(=S)c1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C8H10N4O2S/c1-11(10)8(15)6-3-2-5(12(13)14)4-7(6)9/h2-4H,9-10H2,1H3
InChIKeyPPLSWRREZZAMHR-UHFFFAOYSA-N
XLogP0.66
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-amino-N-methyl-4-nitrobenzenecarbothiohydrazide?
The IUPAC name of 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide (CID 145125100) is 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide.
What is the SMILES notation for 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide?
The canonical SMILES for 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide is CN(N)C(=S)c1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide?
The InChIKey is PPLSWRREZZAMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c1-11(10)8(15)6-3-2-5(12(13)14)4-7(6)9/h2-4H,9-10H2,1H3.
What are the key properties of 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide?
2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide has a molecular weight of 226.26 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide is sourced from PubChem (CID 145125100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).