[(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea

C10H13N3O2S — CID 7695075

IUPAC[(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(OC)c(/C=N/NC(N)=S)c1
InChIInChI=1S/C10H13N3O2S/c1-14-8-3-4-9(15-2)7(5-8)6-12-13-10(11)16/h3-6H,1-2H3,(H3,11,13,16)/b12-6+
InChIKeyAWTWGJLDKNTGFB-WUXMJOGZSA-N
MW239.30 g/mol
LogP0.87
Rot. Bonds4

About [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea

[(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea (PubChem CID 7695075) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea
PubChem CID7695075
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name[(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea
SMILESCOc1ccc(OC)c(/C=N/NC(N)=S)c1
InChIInChI=1S/C10H13N3O2S/c1-14-8-3-4-9(15-2)7(5-8)6-12-13-10(11)16/h3-6H,1-2H3,(H3,11,13,16)/b12-6+
InChIKeyAWTWGJLDKNTGFB-WUXMJOGZSA-N
XLogP0.87
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea (CID 7695075) is [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea is COc1ccc(OC)c(/C=N/NC(N)=S)c1.
What is the InChIKey of [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea?
The InChIKey is AWTWGJLDKNTGFB-WUXMJOGZSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-14-8-3-4-9(15-2)7(5-8)6-12-13-10(11)16/h3-6H,1-2H3,(H3,11,13,16)/b12-6+.
What are the key properties of [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea?
[(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea has a molecular weight of 239.30 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,5-dimethoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 7695075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).