1-(2,4-dinitroanilino)-3-methylthiourea

C8H9N5O4S — CID 8657108

IUPAC1-(2,4-dinitroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O4S/c1-9-8(18)11-10-6-3-2-5(12(14)15)4-7(6)13(16)17/h2-4,10H,1H3,(H2,9,11,18)
InChIKeyMEIUQSSNJXSXRH-UHFFFAOYSA-N
MW271.26 g/mol
LogP0.92
Rot. Bonds4

About 1-(2,4-dinitroanilino)-3-methylthiourea

1-(2,4-dinitroanilino)-3-methylthiourea (PubChem CID 8657108) has the molecular formula C8H9N5O4S and a molecular weight of 271.26 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-methylthiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-methylthiourea
PubChem CID8657108
Molecular FormulaC8H9N5O4S
Molecular Weight271.26 g/mol
Exact Mass271.04
IUPAC Name1-(2,4-dinitroanilino)-3-methylthiourea
SMILESCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O4S/c1-9-8(18)11-10-6-3-2-5(12(14)15)4-7(6)13(16)17/h2-4,10H,1H3,(H2,9,11,18)
InChIKeyMEIUQSSNJXSXRH-UHFFFAOYSA-N
XLogP0.92
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.92
H-Bond Donors ≤ 53
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-methylthiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-methylthiourea (CID 8657108) is 1-(2,4-dinitroanilino)-3-methylthiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-methylthiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-methylthiourea is CNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitroanilino)-3-methylthiourea?
The InChIKey is MEIUQSSNJXSXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4S/c1-9-8(18)11-10-6-3-2-5(12(14)15)4-7(6)13(16)17/h2-4,10H,1H3,(H2,9,11,18).
What are the key properties of 1-(2,4-dinitroanilino)-3-methylthiourea?
1-(2,4-dinitroanilino)-3-methylthiourea has a molecular weight of 271.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-methylthiourea is sourced from PubChem (CID 8657108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).