(4-nitrophenyl)thiourea

C7H7N3O2S — CID 2760234

IUPAC(4-nitrophenyl)thiourea
SMILESNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13)
InChIKeyBLYAANPIHFKKMQ-UHFFFAOYSA-N
MW197.22 g/mol
LogP1.25
Rot. Bonds2

About (4-nitrophenyl)thiourea

(4-nitrophenyl)thiourea (PubChem CID 2760234) has the molecular formula C7H7N3O2S and a molecular weight of 197.22 g/mol. Its IUPAC name is (4-nitrophenyl)thiourea.

Molecular Properties

Compound Name(4-nitrophenyl)thiourea
PubChem CID2760234
Molecular FormulaC7H7N3O2S
Molecular Weight197.22 g/mol
Exact Mass197.03
IUPAC Name(4-nitrophenyl)thiourea
SMILESNC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13)
InChIKeyBLYAANPIHFKKMQ-UHFFFAOYSA-N
XLogP1.25
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4-nitrophenyl)thiourea?
The IUPAC name of (4-nitrophenyl)thiourea (CID 2760234) is (4-nitrophenyl)thiourea.
What is the SMILES notation for (4-nitrophenyl)thiourea?
The canonical SMILES for (4-nitrophenyl)thiourea is NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)thiourea?
The InChIKey is BLYAANPIHFKKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2S/c8-7(13)9-5-1-3-6(4-2-5)10(11)12/h1-4H,(H3,8,9,13).
What are the key properties of (4-nitrophenyl)thiourea?
(4-nitrophenyl)thiourea has a molecular weight of 197.22 g/mol, XLogP of 1.25, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)thiourea is sourced from PubChem (CID 2760234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).