1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea

C9H10N4O3S — CID 16729021

IUPAC1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N4O3S/c1-6(10-11-9(17)12-14)7-2-4-8(5-3-7)13(15)16/h2-5,14H,1H3,(H2,11,12,17)/b10-6+
InChIKeyDHFCPLWOAUDICU-UXBLZVDNSA-N
MW254.27 g/mol
LogP1.17
Rot. Bonds3

About 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea

1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea (PubChem CID 16729021) has the molecular formula C9H10N4O3S and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
PubChem CID16729021
Molecular FormulaC9H10N4O3S
Molecular Weight254.27 g/mol
Exact Mass254.05
IUPAC Name1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea
SMILESC/C(=N\NC(=S)NO)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H10N4O3S/c1-6(10-11-9(17)12-14)7-2-4-8(5-3-7)13(15)16/h2-5,14H,1H3,(H2,11,12,17)/b10-6+
InChIKeyDHFCPLWOAUDICU-UXBLZVDNSA-N
XLogP1.17
TPSA99.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea (CID 16729021) is 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea is C/C(=N\NC(=S)NO)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea?
The InChIKey is DHFCPLWOAUDICU-UXBLZVDNSA-N. The full InChI is InChI=1S/C9H10N4O3S/c1-6(10-11-9(17)12-14)7-2-4-8(5-3-7)13(15)16/h2-5,14H,1H3,(H2,11,12,17)/b10-6+.
What are the key properties of 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea?
1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea has a molecular weight of 254.27 g/mol, XLogP of 1.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-[(E)-1-(4-nitrophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 16729021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).