1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea

C14H13N3O3S — CID 976347

IUPAC1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O3S/c1-20-13-7-5-10(6-8-13)15-14(21)16-11-3-2-4-12(9-11)17(18)19/h2-9H,1H3,(H2,15,16,21)
InChIKeyBOZZUUVBRMTZCR-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.41
Rot. Bonds4

About 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea

1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea (PubChem CID 976347) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea
PubChem CID976347
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea
SMILESCOc1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C14H13N3O3S/c1-20-13-7-5-10(6-8-13)15-14(21)16-11-3-2-4-12(9-11)17(18)19/h2-9H,1H3,(H2,15,16,21)
InChIKeyBOZZUUVBRMTZCR-UHFFFAOYSA-N
XLogP3.41
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea (CID 976347) is 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea is COc1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea?
The InChIKey is BOZZUUVBRMTZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-13-7-5-10(6-8-13)15-14(21)16-11-3-2-4-12(9-11)17(18)19/h2-9H,1H3,(H2,15,16,21).
What are the key properties of 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea?
1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea has a molecular weight of 303.34 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(3-nitrophenyl)thiourea is sourced from PubChem (CID 976347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).