3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea

C8H9N5O4S — CID 162393187

IUPAC3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea
SMILESCN(C(=S)NN)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O4S/c1-11(8(18)10-9)6-3-2-5(12(14)15)4-7(6)13(16)17/h2-4H,9H2,1H3,(H,10,18)
InChIKeyRKOYEOTUOQTCKN-UHFFFAOYSA-N
MW271.26 g/mol
LogP0.69
Rot. Bonds3

About 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea

3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea (PubChem CID 162393187) has the molecular formula C8H9N5O4S and a molecular weight of 271.26 g/mol. Its IUPAC name is 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea.

Molecular Properties

Compound Name3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea
PubChem CID162393187
Molecular FormulaC8H9N5O4S
Molecular Weight271.26 g/mol
Exact Mass271.04
IUPAC Name3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea
SMILESCN(C(=S)NN)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H9N5O4S/c1-11(8(18)10-9)6-3-2-5(12(14)15)4-7(6)13(16)17/h2-4H,9H2,1H3,(H,10,18)
InChIKeyRKOYEOTUOQTCKN-UHFFFAOYSA-N
XLogP0.69
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea?
The IUPAC name of 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea (CID 162393187) is 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea.
What is the SMILES notation for 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea?
The canonical SMILES for 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea is CN(C(=S)NN)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea?
The InChIKey is RKOYEOTUOQTCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4S/c1-11(8(18)10-9)6-3-2-5(12(14)15)4-7(6)13(16)17/h2-4H,9H2,1H3,(H,10,18).
What are the key properties of 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea?
3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea has a molecular weight of 271.26 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,4-dinitrophenyl)-1-methylthiourea is sourced from PubChem (CID 162393187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).