[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea

C12H15N3O2S — CID 25105618

IUPAC[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea
SMILESCOc1cc2c(cc1OC)/C(=N/NC(N)=S)CC2
InChIInChI=1S/C12H15N3O2S/c1-16-10-5-7-3-4-9(14-15-12(13)18)8(7)6-11(10)17-2/h5-6H,3-4H2,1-2H3,(H3,13,15,18)/b14-9+
InChIKeyFSAMKWKEPMEVOL-NTEUORMPSA-N
MW265.34 g/mol
LogP1.19
Rot. Bonds3

About [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea

[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea (PubChem CID 25105618) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea
PubChem CID25105618
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea
SMILESCOc1cc2c(cc1OC)/C(=N/NC(N)=S)CC2
InChIInChI=1S/C12H15N3O2S/c1-16-10-5-7-3-4-9(14-15-12(13)18)8(7)6-11(10)17-2/h5-6H,3-4H2,1-2H3,(H3,13,15,18)/b14-9+
InChIKeyFSAMKWKEPMEVOL-NTEUORMPSA-N
XLogP1.19
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.19
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)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea?
The IUPAC name of [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea (CID 25105618) is [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea is COc1cc2c(cc1OC)/C(=N/NC(N)=S)CC2.
What is the InChIKey of [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea?
The InChIKey is FSAMKWKEPMEVOL-NTEUORMPSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-16-10-5-7-3-4-9(14-15-12(13)18)8(7)6-11(10)17-2/h5-6H,3-4H2,1-2H3,(H3,13,15,18)/b14-9+.
What are the key properties of [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea?
[(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea has a molecular weight of 265.34 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(5,6-dimethoxy-2,3-dihydroinden-1-ylidene)amino]thiourea is sourced from PubChem (CID 25105618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).