1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea

C14H13N3O3S — CID 792302

IUPAC1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C14H13N3O3S/c1-20-13-8-7-11(17(18)19)9-12(13)16-14(21)15-10-5-3-2-4-6-10/h2-9H,1H3,(H2,15,16,21)
InChIKeyRKTJGJVSKQREKG-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.41
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea

1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea (PubChem CID 792302) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea
PubChem CID792302
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccccc1
InChIInChI=1S/C14H13N3O3S/c1-20-13-8-7-11(17(18)19)9-12(13)16-14(21)15-10-5-3-2-4-6-10/h2-9H,1H3,(H2,15,16,21)
InChIKeyRKTJGJVSKQREKG-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-(2-methoxy-5-nitrophenyl)-3-phenylthiourea?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea (CID 792302) is 1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea is COc1ccc([N+](=O)[O-])cc1NC(=S)Nc1ccccc1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea?
The InChIKey is RKTJGJVSKQREKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-20-13-8-7-11(17(18)19)9-12(13)16-14(21)15-10-5-3-2-4-6-10/h2-9H,1H3,(H2,15,16,21).
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea?
1-(2-methoxy-5-nitrophenyl)-3-phenylthiourea 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-(2-methoxy-5-nitrophenyl)-3-phenylthiourea is sourced from PubChem (CID 792302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).