1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea

C17H14N4O4S — CID 3596451

IUPAC1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea
SMILESS=C(NN=Cc1ccc2c(c1)OCO2)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O4S/c26-17(20-18-7-11-1-3-13-15(5-11)24-9-22-13)21-19-8-12-2-4-14-16(6-12)25-10-23-14/h1-8H,9-10H2,(H2,20,21,26)
InChIKeyJSJJJQZUCHRWIY-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.98
Rot. Bonds4

About 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea

1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea (PubChem CID 3596451) has the molecular formula C17H14N4O4S and a molecular weight of 370.39 g/mol. Its IUPAC name is 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea
PubChem CID3596451
Molecular FormulaC17H14N4O4S
Molecular Weight370.39 g/mol
Exact Mass370.07
IUPAC Name1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea
SMILESS=C(NN=Cc1ccc2c(c1)OCO2)NN=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H14N4O4S/c26-17(20-18-7-11-1-3-13-15(5-11)24-9-22-13)21-19-8-12-2-4-14-16(6-12)25-10-23-14/h1-8H,9-10H2,(H2,20,21,26)
InChIKeyJSJJJQZUCHRWIY-UHFFFAOYSA-N
XLogP1.98
TPSA85.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N,N'-Bis(piperonylidene)hydrazine
CID 5337686
N1-(3-methoxypropyl)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazine-1-carbothioamide
CID 9583362
Hydrazinecarbothioamide, 2-(1,3-benzodioxol-5-ylmethylene)-
CID 5397312
1,3-benzodioxole-5-carbaldehyde N-(2-methyl-2-propen-1-yl)thiosemicarbazone
CID 5350052
N'',N'''-bis(3,4,5-trimethoxybenzylidene)thiocarbonohydrazide
CID 6899594
[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]thiourea
CID 56931428
4-[(2E)-2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-1,5-dihydropyrazolo[3,4-d]pyrimidin-6-one
CID 137631566
[(E)-[3-(3,4-dimethoxyphenyl)phenyl]methylideneamino]thiourea
CID 145976895
methyl N-(1,3-benzodioxol-5-ylmethylidene)aminomethanehydrazonothioate
CID 9583037
Veratraldehyde (8CI), thiosemicarbazone
CID 6474566
1,3-Benzodioxole-5-carbaldehyde semicarbazone
CID 5705539
Nsc409876
CID 5539012

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea?
The IUPAC name of 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea (CID 3596451) is 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea.
What is the SMILES notation for 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea?
The canonical SMILES for 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea is S=C(NN=Cc1ccc2c(c1)OCO2)NN=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea?
The InChIKey is JSJJJQZUCHRWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4S/c26-17(20-18-7-11-1-3-13-15(5-11)24-9-22-13)21-19-8-12-2-4-14-16(6-12)25-10-23-14/h1-8H,9-10H2,(H2,20,21,26).
What are the key properties of 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea?
1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea has a molecular weight of 370.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,3-benzodioxol-5-ylmethylideneamino)thiourea is sourced from PubChem (CID 3596451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).