[(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea

C8H8N4O4S — CID 168534116

IUPAC[(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N4O4S/c9-8(17)11-10-3-4-1-5(12(15)16)7(14)6(13)2-4/h1-3,13-14H,(H3,9,11,17)
InChIKeyYABGJUNBZUQSIU-UHFFFAOYSA-N
MW256.24 g/mol
LogP0.17
Rot. Bonds3

About [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea

[(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 168534116) has the molecular formula C8H8N4O4S and a molecular weight of 256.24 g/mol. Its IUPAC name is [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID168534116
Molecular FormulaC8H8N4O4S
Molecular Weight256.24 g/mol
Exact Mass256.03
IUPAC Name[(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C8H8N4O4S/c9-8(17)11-10-3-4-1-5(12(15)16)7(14)6(13)2-4/h1-3,13-14H,(H3,9,11,17)
InChIKeyYABGJUNBZUQSIU-UHFFFAOYSA-N
XLogP0.17
TPSA134.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.24
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea (CID 168534116) is [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea is NC(=S)NN=Cc1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is YABGJUNBZUQSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O4S/c9-8(17)11-10-3-4-1-5(12(15)16)7(14)6(13)2-4/h1-3,13-14H,(H3,9,11,17).
What are the key properties of [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea?
[(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 256.24 g/mol, XLogP of 0.17, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,4-dihydroxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 168534116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).