2-(4-nitrophenyl)ethylthiourea

C9H11N3O2S — CID 24973175

IUPAC2-(4-nitrophenyl)ethylthiourea
SMILESNC(=S)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O2S/c10-9(15)11-6-5-7-1-3-8(4-2-7)12(13)14/h1-4H,5-6H2,(H3,10,11,15)
InChIKeyLWTRUICAPOUZQG-UHFFFAOYSA-N
MW225.27 g/mol
LogP0.97
Rot. Bonds4

About 2-(4-nitrophenyl)ethylthiourea

2-(4-nitrophenyl)ethylthiourea (PubChem CID 24973175) has the molecular formula C9H11N3O2S and a molecular weight of 225.27 g/mol. Its IUPAC name is 2-(4-nitrophenyl)ethylthiourea.

Molecular Properties

Compound Name2-(4-nitrophenyl)ethylthiourea
PubChem CID24973175
Molecular FormulaC9H11N3O2S
Molecular Weight225.27 g/mol
Exact Mass225.06
IUPAC Name2-(4-nitrophenyl)ethylthiourea
SMILESNC(=S)NCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N3O2S/c10-9(15)11-6-5-7-1-3-8(4-2-7)12(13)14/h1-4H,5-6H2,(H3,10,11,15)
InChIKeyLWTRUICAPOUZQG-UHFFFAOYSA-N
XLogP0.97
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 50.97
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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Related Compounds

1-methyl-3-[2-(4-nitrophenyl)ethyl]thiourea
CID 141036087
2-amino-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61218715
2-chloro-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 22505904
1-amino-N-[2-(4-nitrophenyl)ethyl]cyclopropane-1-carboxamide
CID 65464485
2-(4-nitrophenyl)ethylhydrazine;hydrochloride
CID 69415897
N'-[2-(4-nitrophenyl)ethyl]-N-propyloxamide
CID 23279451
2-methoxy-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 47367990
2-(methylamino)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 61219292
2-methyl-3-[2-(4-nitrophenyl)ethylamino]-3-oxopropanoic acid
CID 114898168
2-amino-3,3,3-trifluoro-2-methyl-N-[2-(4-nitrophenyl)ethyl]propanamide
CID 79793079
2-amino-3-methoxy-N-[2-(4-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120987128
2-amino-N-[2-(4-nitrophenyl)ethyl]-2-phenylacetamide
CID 174361178

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)ethylthiourea?
The IUPAC name of 2-(4-nitrophenyl)ethylthiourea (CID 24973175) is 2-(4-nitrophenyl)ethylthiourea.
What is the SMILES notation for 2-(4-nitrophenyl)ethylthiourea?
The canonical SMILES for 2-(4-nitrophenyl)ethylthiourea is NC(=S)NCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)ethylthiourea?
The InChIKey is LWTRUICAPOUZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S/c10-9(15)11-6-5-7-1-3-8(4-2-7)12(13)14/h1-4H,5-6H2,(H3,10,11,15).
What are the key properties of 2-(4-nitrophenyl)ethylthiourea?
2-(4-nitrophenyl)ethylthiourea has a molecular weight of 225.27 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)ethylthiourea is sourced from PubChem (CID 24973175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).