1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea

C11H14N4O4S — CID 3893092

IUPAC1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C11H14N4O4S/c1-3-12-11(20)14-13-6-7-4-8(15(17)18)5-9(19-2)10(7)16/h4-6,16H,3H2,1-2H3,(H2,12,14,20)
InChIKeyNBXVVISQSNRSEK-UHFFFAOYSA-N
MW298.32 g/mol
LogP1.13
Rot. Bonds5

About 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea

1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea (PubChem CID 3893092) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
PubChem CID3893092
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Name1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea
SMILESCCNC(=S)NN=Cc1cc([N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C11H14N4O4S/c1-3-12-11(20)14-13-6-7-4-8(15(17)18)5-9(19-2)10(7)16/h4-6,16H,3H2,1-2H3,(H2,12,14,20)
InChIKeyNBXVVISQSNRSEK-UHFFFAOYSA-N
XLogP1.13
TPSA109.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea (CID 3893092) is 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea is CCNC(=S)NN=Cc1cc([N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea?
The InChIKey is NBXVVISQSNRSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-3-12-11(20)14-13-6-7-4-8(15(17)18)5-9(19-2)10(7)16/h4-6,16H,3H2,1-2H3,(H2,12,14,20).
What are the key properties of 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea?
1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea has a molecular weight of 298.32 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 3893092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).