1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea

C11H15N3O3S — CID 2954909

IUPAC1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea
SMILESCOCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15N3O3S/c1-8-7-9(14(15)16)3-4-10(8)13-11(18)12-5-6-17-2/h3-4,7H,5-6H2,1-2H3,(H2,12,13,18)
InChIKeyQZBQBCNBLPFBTN-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.84
Rot. Bonds5

About 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea

1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea (PubChem CID 2954909) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea
PubChem CID2954909
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea
SMILESCOCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15N3O3S/c1-8-7-9(14(15)16)3-4-10(8)13-11(18)12-5-6-17-2/h3-4,7H,5-6H2,1-2H3,(H2,12,13,18)
InChIKeyQZBQBCNBLPFBTN-UHFFFAOYSA-N
XLogP1.84
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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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Related Compounds

N-(2-hydroxyethyl)-N'-(2-methylphenyl)thiourea
CID 2177721
1-(4-Fluorobenzyl)-3-(4-nitrophenyl)thiourea
CID 2897464
1-(2-Methoxyethyl)-3-(2-nitrophenyl)thiourea
CID 2956274
N-(3-methoxypropyl)-N'-(4-methyl-2-nitrophenyl)thiourea
CID 2957231
N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 2964163
N-methyl-N'-(3-methyl-4-nitrophenyl)thiourea
CID 2983176
((4-Nitrophenyl)amino)((2-phenylethyl)amino)methane-1-thione
CID 4303460
N-(4-nitrophenyl)morpholine-4-carbothioamide
CID 2903043
1-Butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
N-methyl-N'-(2-methyl-4-nitrophenyl)thiourea
CID 2954383
1-(3-Methoxypropyl)-3-(2-methylphenyl)thiourea
CID 1806565
1-Cyclopentyl-3-(2-methyl-4-nitrophenyl)thiourea
CID 2956532

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea (CID 2954909) is 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea is COCCNC(=S)Nc1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea?
The InChIKey is QZBQBCNBLPFBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-8-7-9(14(15)16)3-4-10(8)13-11(18)12-5-6-17-2/h3-4,7H,5-6H2,1-2H3,(H2,12,13,18).
What are the key properties of 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea?
1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea has a molecular weight of 269.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(2-methyl-4-nitrophenyl)thiourea is sourced from PubChem (CID 2954909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).