1-amino-3-(2-nitrophenyl)thiourea

C7H8N4O2S — CID 3865340

IUPAC1-amino-3-(2-nitrophenyl)thiourea
SMILESNNC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O2S/c8-10-7(14)9-5-3-1-2-4-6(5)11(12)13/h1-4H,8H2,(H2,9,10,14)
InChIKeySCSGXHUQNKDYPY-UHFFFAOYSA-N
MW212.23 g/mol
LogP0.75
Rot. Bonds2

About 1-amino-3-(2-nitrophenyl)thiourea

1-amino-3-(2-nitrophenyl)thiourea (PubChem CID 3865340) has the molecular formula C7H8N4O2S and a molecular weight of 212.23 g/mol. Its IUPAC name is 1-amino-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-nitrophenyl)thiourea
PubChem CID3865340
Molecular FormulaC7H8N4O2S
Molecular Weight212.23 g/mol
Exact Mass212.04
IUPAC Name1-amino-3-(2-nitrophenyl)thiourea
SMILESNNC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H8N4O2S/c8-10-7(14)9-5-3-1-2-4-6(5)11(12)13/h1-4H,8H2,(H2,9,10,14)
InChIKeySCSGXHUQNKDYPY-UHFFFAOYSA-N
XLogP0.75
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
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': 'hydrazine', 'substructure': 'N/A'}, {'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-amino-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-amino-3-(2-nitrophenyl)thiourea (CID 3865340) is 1-amino-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-amino-3-(2-nitrophenyl)thiourea is NNC(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-amino-3-(2-nitrophenyl)thiourea?
The InChIKey is SCSGXHUQNKDYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2S/c8-10-7(14)9-5-3-1-2-4-6(5)11(12)13/h1-4H,8H2,(H2,9,10,14).
What are the key properties of 1-amino-3-(2-nitrophenyl)thiourea?
1-amino-3-(2-nitrophenyl)thiourea has a molecular weight of 212.23 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 3865340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).