1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea

C15H15N3O3S — CID 17255314

IUPAC1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H15N3O3S/c1-10-13(7-4-8-14(10)18(19)20)17-15(22)16-11-5-3-6-12(9-11)21-2/h3-9H,1-2H3,(H2,16,17,22)
InChIKeyPLFZJAGCMJLWBT-UHFFFAOYSA-N
MW317.37 g/mol
LogP3.72
Rot. Bonds4

About 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea

1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea (PubChem CID 17255314) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea
PubChem CID17255314
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea
SMILESCOc1cccc(NC(=S)Nc2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H15N3O3S/c1-10-13(7-4-8-14(10)18(19)20)17-15(22)16-11-5-3-6-12(9-11)21-2/h3-9H,1-2H3,(H2,16,17,22)
InChIKeyPLFZJAGCMJLWBT-UHFFFAOYSA-N
XLogP3.72
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-chloro-2-methylphenyl)-3-[(3-methoxyphenyl)carbamothioylamino]thiourea
CID 8658991
1-(3-methoxyphenyl)-3-[(Z)-(4-methyl-3-nitrophenyl)methylideneamino]thiourea
CID 9256249
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590
2-bromo-5-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 18190907
1-(2,5-dimethoxyphenyl)-3-(4-methyl-3-nitrophenyl)thiourea
CID 971658
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-(2-methyl-3-nitrophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 1297073
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
1-(2,3-dimethyl-5-sulfamoylphenyl)-3-(3-methoxyphenyl)thiourea
CID 9233554
1-(2-benzoylphenyl)-3-(3-methoxyphenyl)thiourea
CID 19648798
1-(4-fluoro-2-nitrophenyl)-3-(3-methylphenyl)thiourea
CID 19687353
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea?
The IUPAC name of 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea (CID 17255314) is 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea is COc1cccc(NC(=S)Nc2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea?
The InChIKey is PLFZJAGCMJLWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-10-13(7-4-8-14(10)18(19)20)17-15(22)16-11-5-3-6-12(9-11)21-2/h3-9H,1-2H3,(H2,16,17,22).
What are the key properties of 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea?
1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea has a molecular weight of 317.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-(2-methyl-3-nitrophenyl)thiourea is sourced from PubChem (CID 17255314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).