1-methyl-3-[(4-nitrophenyl)methyl]thiourea

C9H11N3O2S — CID 71478291

IUPAC1-methyl-3-[(4-nitrophenyl)methyl]thiourea
SMILESCNC(=S)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O2S/c1-10-9(15)11-6-7-2-4-8(5-3-7)12(13)14/h2-5H,6H2,1H3,(H2,10,11,15)
InChIKeyUTDONPDEQSQBAF-UHFFFAOYSA-N
MW225.27 g/mol
LogP1.19
Rot. Bonds3

About 1-methyl-3-[(4-nitrophenyl)methyl]thiourea

1-methyl-3-[(4-nitrophenyl)methyl]thiourea (PubChem CID 71478291) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 1-methyl-3-[(4-nitrophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(4-nitrophenyl)methyl]thiourea
PubChem CID71478291
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name1-methyl-3-[(4-nitrophenyl)methyl]thiourea
SMILESCNC(=S)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O2S/c1-10-9(15)11-6-7-2-4-8(5-3-7)12(13)14/h2-5H,6H2,1H3,(H2,10,11,15)
InChIKeyUTDONPDEQSQBAF-UHFFFAOYSA-N
XLogP1.19
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-3-[(4-nitrophenyl)methyl]thiourea?
The IUPAC name of 1-methyl-3-[(4-nitrophenyl)methyl]thiourea (CID 71478291) is 1-methyl-3-[(4-nitrophenyl)methyl]thiourea.
What is the SMILES notation for 1-methyl-3-[(4-nitrophenyl)methyl]thiourea?
The canonical SMILES for 1-methyl-3-[(4-nitrophenyl)methyl]thiourea is CNC(=S)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-methyl-3-[(4-nitrophenyl)methyl]thiourea?
The InChIKey is UTDONPDEQSQBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c1-10-9(15)11-6-7-2-4-8(5-3-7)12(13)14/h2-5H,6H2,1H3,(H2,10,11,15).
What are the key properties of 1-methyl-3-[(4-nitrophenyl)methyl]thiourea?
1-methyl-3-[(4-nitrophenyl)methyl]thiourea has a molecular weight of 225.27 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(4-nitrophenyl)methyl]thiourea is sourced from PubChem (CID 71478291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).