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

C10H13N3O3S — CID 2956274

IUPAC1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea
SMILESCOCCNC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O3S/c1-16-7-6-11-10(17)12-8-4-2-3-5-9(8)13(14)15/h2-5H,6-7H2,1H3,(H2,11,12,17)
InChIKeyBVSYRHNILNUDFX-UHFFFAOYSA-N
MW255.30 g/mol
LogP1.53
Rot. Bonds5

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

1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea (PubChem CID 2956274) has the molecular formula C10H13N3O3S and a molecular weight of 255.30 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea
PubChem CID2956274
Molecular FormulaC10H13N3O3S
Molecular Weight255.30 g/mol
Exact Mass255.07
IUPAC Name1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea
SMILESCOCCNC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H13N3O3S/c1-16-7-6-11-10(17)12-8-4-2-3-5-9(8)13(14)15/h2-5H,6-7H2,1H3,(H2,11,12,17)
InChIKeyBVSYRHNILNUDFX-UHFFFAOYSA-N
XLogP1.53
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.30
LogP ≤ 51.53
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea (CID 2956274) is 1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea is COCCNC(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea?
The InChIKey is BVSYRHNILNUDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3S/c1-16-7-6-11-10(17)12-8-4-2-3-5-9(8)13(14)15/h2-5H,6-7H2,1H3,(H2,11,12,17).
What are the key properties of 1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea?
1-(2-methoxyethyl)-3-(2-nitrophenyl)thiourea has a molecular weight of 255.30 g/mol, XLogP of 1.53, 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-nitrophenyl)thiourea is sourced from PubChem (CID 2956274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).