[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea

C9H9N3O2S — CID 5397312

IUPAC[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9N3O2S/c10-9(15)12-11-4-6-1-2-7-8(3-6)14-5-13-7/h1-4H,5H2,(H3,10,12,15)/b11-4-
InChIKeyXPZMHSMUMPMPMD-WCIBSUBMSA-N
MW223.26 g/mol
LogP0.58
Rot. Bonds2

About [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea

[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea (PubChem CID 5397312) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea
PubChem CID5397312
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea
SMILESNC(=S)N/N=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C9H9N3O2S/c10-9(15)12-11-4-6-1-2-7-8(3-6)14-5-13-7/h1-4H,5H2,(H3,10,12,15)/b11-4-
InChIKeyXPZMHSMUMPMPMD-WCIBSUBMSA-N
XLogP0.58
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.58
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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Related Compounds

1,3-Benzodioxole-5-carboxaldehyde, oxime
CID 6861467
N,N'-Bis(piperonylidene)hydrazine
CID 5337686
[(E)-(3-cyclopentyloxy-4-methoxyphenyl)methylideneamino]thiourea
CID 9817562
N1-(3-methoxypropyl)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazine-1-carbothioamide
CID 9583362
3-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2H-1,2,4-triazin-5-one
CID 135454365
3-Methoxybenzaldehyde thiosemicarbazone
CID 5375908
Hydrazinecarbothioamide, 2-[(4-hydroxy-3-methoxyphenyl)methylene]-
CID 135434842
{[(1E)-2-(3,4-dimethoxyphenyl)-1-azavinyl]amino}methylthiomethane-1-thione
CID 6893971
1,3-benzodioxole-5-carbaldehyde N-(2-methyl-2-propen-1-yl)thiosemicarbazone
CID 5350052
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-methylthiourea
CID 9644929
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 56931428

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea?
The IUPAC name of [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea (CID 5397312) is [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea.
What is the SMILES notation for [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea?
The canonical SMILES for [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea is NC(=S)N/N=C\c1ccc2c(c1)OCO2.
What is the InChIKey of [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea?
The InChIKey is XPZMHSMUMPMPMD-WCIBSUBMSA-N. The full InChI is InChI=1S/C9H9N3O2S/c10-9(15)12-11-4-6-1-2-7-8(3-6)14-5-13-7/h1-4H,5H2,(H3,10,12,15)/b11-4-.
What are the key properties of [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea?
[(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea has a molecular weight of 223.26 g/mol, XLogP of 0.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,3-benzodioxol-5-ylmethylideneamino]thiourea is sourced from PubChem (CID 5397312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).