(2-nitroanilino)thiourea

C7H8N4O2S — CID 82284267

IUPAC(2-nitroanilino)thiourea
SMILESNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O2S/c8-7(14)10-9-5-3-1-2-4-6(5)11(12)13/h1-4,9H,(H3,8,10,14)
InChIKeyKLFOVKOAOMDSTQ-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.75
Rot. Bonds3

About (2-nitroanilino)thiourea

(2-nitroanilino)thiourea (PubChem CID 82284267) has the molecular formula C7H8N4O2S and a molecular weight of 212.23 g/mol. Its IUPAC name is (2-nitroanilino)thiourea.

Molecular Properties

Compound Name(2-nitroanilino)thiourea
PubChem CID82284267
Molecular FormulaC7H8N4O2S
Molecular Weight212.23 g/mol
Exact Mass212.04
IUPAC Name(2-nitroanilino)thiourea
SMILESNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O2S/c8-7(14)10-9-5-3-1-2-4-6(5)11(12)13/h1-4,9H,(H3,8,10,14)
InChIKeyKLFOVKOAOMDSTQ-UHFFFAOYSA-N
XLogP0.75
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.23
LogP ≤ 50.75
H-Bond Donors ≤ 53
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-nitroanilino)thiourea?
The IUPAC name of (2-nitroanilino)thiourea (CID 82284267) is (2-nitroanilino)thiourea.
What is the SMILES notation for (2-nitroanilino)thiourea?
The canonical SMILES for (2-nitroanilino)thiourea is NC(=S)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitroanilino)thiourea?
The InChIKey is KLFOVKOAOMDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S/c8-7(14)10-9-5-3-1-2-4-6(5)11(12)13/h1-4,9H,(H3,8,10,14).
What are the key properties of (2-nitroanilino)thiourea?
(2-nitroanilino)thiourea has a molecular weight of 212.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitroanilino)thiourea is sourced from PubChem (CID 82284267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).