[(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea

C10H8N4O2S — CID 122195834

IUPAC[(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea
SMILESN#Cc1cc2c(cc1/C=N/NC(N)=S)OCO2
InChIInChI=1S/C10H8N4O2S/c11-3-6-1-8-9(16-5-15-8)2-7(6)4-13-14-10(12)17/h1-2,4H,5H2,(H3,12,14,17)/b13-4+
InChIKeyVFIUJEYQNYPLIS-YIXHJXPBSA-N
MW248.27 g/mol
LogP0.45
Rot. Bonds2

About [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea

[(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea (PubChem CID 122195834) has the molecular formula C10H8N4O2S and a molecular weight of 248.27 g/mol. Its IUPAC name is [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea
PubChem CID122195834
Molecular FormulaC10H8N4O2S
Molecular Weight248.27 g/mol
Exact Mass248.04
IUPAC Name[(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea
SMILESN#Cc1cc2c(cc1/C=N/NC(N)=S)OCO2
InChIInChI=1S/C10H8N4O2S/c11-3-6-1-8-9(16-5-15-8)2-7(6)4-13-14-10(12)17/h1-2,4H,5H2,(H3,12,14,17)/b13-4+
InChIKeyVFIUJEYQNYPLIS-YIXHJXPBSA-N
XLogP0.45
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.45
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'}

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Related Compounds

[[5-(1,3-benzodioxol-5-yl)furan-2-yl]methylideneamino]thiourea
CID 76572375
1,3-bis[(E)-(2-cyanophenyl)methylideneamino]thiourea
CID 131998213
5-amino-4-cyano-3-methyl-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]thiophene-2-carboxamide
CID 6004771
[[4-cyano-3-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 168535871
2-(6-cyano-1,3-benzodioxol-5-yl)-1-(diaminomethylidene)guanidine
CID 168603494
1-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea
CID 6151911
[(E)-(3-cyanophenyl)methylideneamino]thiourea
CID 57461900
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
[[2-(cyanomethoxy)phenyl]methylideneamino]thiourea
CID 57364675
[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea
CID 168535084
[(Z)-[3-[(E)-(carbamothioylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]thiourea
CID 135851665
N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]pyridine-4-carboxamide
CID 5367261

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea (CID 122195834) is [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea is N#Cc1cc2c(cc1/C=N/NC(N)=S)OCO2.
What is the InChIKey of [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
The InChIKey is VFIUJEYQNYPLIS-YIXHJXPBSA-N. The full InChI is InChI=1S/C10H8N4O2S/c11-3-6-1-8-9(16-5-15-8)2-7(6)4-13-14-10(12)17/h1-2,4H,5H2,(H3,12,14,17)/b13-4+.
What are the key properties of [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea?
[(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea has a molecular weight of 248.27 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-cyano-1,3-benzodioxol-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 122195834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).