[(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea

C12H15N3OS — CID 54602926

IUPAC[(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)C1OCCc2ccccc21
InChIInChI=1S/C12H15N3OS/c1-8(14-15-12(13)17)11-10-5-3-2-4-9(10)6-7-16-11/h2-5,11H,6-7H2,1H3,(H3,13,15,17)/b14-8+
InChIKeyGQNZGLSYIQELPG-RIYZIHGNSA-N
MW249.34 g/mol
LogP1.51
Rot. Bonds2

About [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea

[(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea (PubChem CID 54602926) has the molecular formula C12H15N3OS and a molecular weight of 249.34 g/mol. Its IUPAC name is [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea
PubChem CID54602926
Molecular FormulaC12H15N3OS
Molecular Weight249.34 g/mol
Exact Mass249.09
IUPAC Name[(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea
SMILESC/C(=N\NC(N)=S)C1OCCc2ccccc21
InChIInChI=1S/C12H15N3OS/c1-8(14-15-12(13)17)11-10-5-3-2-4-9(10)6-7-16-11/h2-5,11H,6-7H2,1H3,(H3,13,15,17)/b14-8+
InChIKeyGQNZGLSYIQELPG-RIYZIHGNSA-N
XLogP1.51
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(3,4-dihydro-1H-isochromen-1-yl)-3-methylbut-3-en-1-one
CID 105112573
3,4-dihydro-1H-isochromene-1-carboximidamide
CID 75480377
1-(3,4-dihydro-1H-isochromen-1-yl)-2,2-dimethylpropan-1-one
CID 105098669
ethyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 12511862
N-(1-aminopropan-2-yl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 63733825
propyl 3,4-dihydro-1H-isochromene-1-carboxylate
CID 55026448
N-phenyl-3,4-dihydro-1H-isochromene-1-carboxamide
CID 44718206
N-(2-aminophenyl)-3,4-dihydro-1H-isochromene-1-carboxamide
CID 60983878
[(Z)-1-(1,3-dioxoinden-2-yl)ethylideneamino]thiourea
CID 5427627
1-(3,4-dihydro-1H-isochromen-1-yl)prop-2-yn-1-one
CID 105108198
1-(3,4-dihydro-1H-isochromen-1-yl)pentan-1-one
CID 105086674
[1-(3,4-dihydronaphthalen-1-yl)ethylideneamino]thiourea
CID 74411426

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea?
The IUPAC name of [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea (CID 54602926) is [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea.
What is the SMILES notation for [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea?
The canonical SMILES for [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea is C/C(=N\NC(N)=S)C1OCCc2ccccc21.
What is the InChIKey of [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea?
The InChIKey is GQNZGLSYIQELPG-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15N3OS/c1-8(14-15-12(13)17)11-10-5-3-2-4-9(10)6-7-16-11/h2-5,11H,6-7H2,1H3,(H3,13,15,17)/b14-8+.
What are the key properties of [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea?
[(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea has a molecular weight of 249.34 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3,4-dihydro-1H-isochromen-1-yl)ethylideneamino]thiourea is sourced from PubChem (CID 54602926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).