(2-methoxy-5-nitrophenyl)thiourea

C8H9N3O3S — CID 2759603

IUPAC(2-methoxy-5-nitrophenyl)thiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(N)=S
InChIInChI=1S/C8H9N3O3S/c1-14-7-3-2-5(11(12)13)4-6(7)10-8(9)15/h2-4H,1H3,(H3,9,10,15)
InChIKeyXIOYSXKDIDOGPF-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.26
Rot. Bonds3

About (2-methoxy-5-nitrophenyl)thiourea

(2-methoxy-5-nitrophenyl)thiourea (PubChem CID 2759603) has the molecular formula C8H9N3O3S and a molecular weight of 227.25 g/mol. Its IUPAC name is (2-methoxy-5-nitrophenyl)thiourea.

Molecular Properties

Compound Name(2-methoxy-5-nitrophenyl)thiourea
PubChem CID2759603
Molecular FormulaC8H9N3O3S
Molecular Weight227.25 g/mol
Exact Mass227.04
IUPAC Name(2-methoxy-5-nitrophenyl)thiourea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(N)=S
InChIInChI=1S/C8H9N3O3S/c1-14-7-3-2-5(11(12)13)4-6(7)10-8(9)15/h2-4H,1H3,(H3,9,10,15)
InChIKeyXIOYSXKDIDOGPF-UHFFFAOYSA-N
XLogP1.26
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.26
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 (2-methoxy-5-nitrophenyl)thiourea?
The IUPAC name of (2-methoxy-5-nitrophenyl)thiourea (CID 2759603) is (2-methoxy-5-nitrophenyl)thiourea.
What is the SMILES notation for (2-methoxy-5-nitrophenyl)thiourea?
The canonical SMILES for (2-methoxy-5-nitrophenyl)thiourea is COc1ccc([N+](=O)[O-])cc1NC(N)=S.
What is the InChIKey of (2-methoxy-5-nitrophenyl)thiourea?
The InChIKey is XIOYSXKDIDOGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O3S/c1-14-7-3-2-5(11(12)13)4-6(7)10-8(9)15/h2-4H,1H3,(H3,9,10,15).
What are the key properties of (2-methoxy-5-nitrophenyl)thiourea?
(2-methoxy-5-nitrophenyl)thiourea has a molecular weight of 227.25 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-nitrophenyl)thiourea is sourced from PubChem (CID 2759603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).