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

C9H10N4O4S — CID 5219276

IUPAC[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N4O4S/c1-17-6-2-5(4-11-12-9(10)18)8(14)7(3-6)13(15)16/h2-4,14H,1H3,(H3,10,12,18)
InChIKeyRGRYAXBUUWQEBC-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.48
Rot. Bonds4

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

[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea (PubChem CID 5219276) has the molecular formula C9H10N4O4S and a molecular weight of 270.27 g/mol. Its IUPAC name is [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
PubChem CID5219276
Molecular FormulaC9H10N4O4S
Molecular Weight270.27 g/mol
Exact Mass270.04
IUPAC Name[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea
SMILESCOc1cc(C=NNC(N)=S)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H10N4O4S/c1-17-6-2-5(4-11-12-9(10)18)8(14)7(3-6)13(15)16/h2-4,14H,1H3,(H3,10,12,18)
InChIKeyRGRYAXBUUWQEBC-UHFFFAOYSA-N
XLogP0.48
TPSA123.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.48
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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Related Compounds

[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 4300530
[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]thiourea
CID 135684219
N-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2,4-dimethoxybenzamide
CID 135717010
2-(2,5-dimethylphenyl)-N-[(E)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 137180756
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-3,5-dimethoxybenzamide
CID 135614429
2-[[(4-amino-1,3-thiazol-2-yl)hydrazinylidene]methyl]-4-methoxy-6-nitrophenol
CID 168626377
N-[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 3248879
N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
CID 135831238
(2R)-2-anilino-N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]butanamide
CID 135750369
4-methoxy-2-nitro-6-(1,2,4-triazol-4-yliminomethyl)phenol
CID 793810
[(2-methoxy-5-nitrophenyl)methylideneamino]thiourea
CID 57359197
N-[(Z)-(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]-2-(2-prop-2-enylphenoxy)acetamide
CID 135562646

Frequently Asked Questions

What is the IUPAC name of [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea?
The IUPAC name of [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea (CID 5219276) is [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea.
What is the SMILES notation for [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea?
The canonical SMILES for [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea is COc1cc(C=NNC(N)=S)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea?
The InChIKey is RGRYAXBUUWQEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4S/c1-17-6-2-5(4-11-12-9(10)18)8(14)7(3-6)13(15)16/h2-4,14H,1H3,(H3,10,12,18).
What are the key properties of [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea?
[(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea has a molecular weight of 270.27 g/mol, XLogP of 0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-hydroxy-5-methoxy-3-nitrophenyl)methylideneamino]thiourea is sourced from PubChem (CID 5219276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).