[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea

C13H11N3O3S — CID 76572375

IUPAC[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H11N3O3S/c14-13(20)16-15-6-9-2-4-10(19-9)8-1-3-11-12(5-8)18-7-17-11/h1-6H,7H2,(H3,14,16,20)
InChIKeyVDGPAKVUWBQZIV-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.84
Rot. Bonds3

About [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea

[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea (PubChem CID 76572375) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea
PubChem CID76572375
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C13H11N3O3S/c14-13(20)16-15-6-9-2-4-10(19-9)8-1-3-11-12(5-8)18-7-17-11/h1-6H,7H2,(H3,14,16,20)
InChIKeyVDGPAKVUWBQZIV-UHFFFAOYSA-N
XLogP1.84
TPSA82.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]thiourea
CID 841815
[(E)-[5-(3-fluoro-5-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 142921367
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
4-[5-[[[2-(1,3-benzodioxol-5-yl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 3800036
2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]acetamide
CID 126088791
ethyl 4-[5-[(carbamothioylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 57360938
methyl 4-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 126089064
3-[5-[(Z)-[[2-(1,3-benzodioxol-5-ylamino)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 93478300
N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126371267
[(E)-(5-chlorofuran-2-yl)methylideneamino]thiourea
CID 60723528
[(5-methylfuran-2-yl)methylideneamino]thiourea
CID 711000

Frequently Asked Questions

What is the IUPAC name of [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea?
The IUPAC name of [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea (CID 76572375) is [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea.
What is the SMILES notation for [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea?
The canonical SMILES for [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea is NC(=S)NN=Cc1ccc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea?
The InChIKey is VDGPAKVUWBQZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c14-13(20)16-15-6-9-2-4-10(19-9)8-1-3-11-12(5-8)18-7-17-11/h1-6H,7H2,(H3,14,16,20).
What are the key properties of [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea?
[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea has a molecular weight of 289.32 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 76572375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).