(1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea

C15H13N3O2S — CID 51360485

IUPAC(1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea
SMILESN/C(=N\C(=S)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C15H13N3O2S/c16-14(10-4-2-1-3-5-10)18-15(21)17-11-6-7-12-13(8-11)20-9-19-12/h1-8H,9H2,(H3,16,17,18,21)
InChIKeyCBUOHALHKBRDTB-UHFFFAOYSA-N
MW299.36 g/mol
LogP2.52
Rot. Bonds2

About (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea

(1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea (PubChem CID 51360485) has the molecular formula C15H13N3O2S and a molecular weight of 299.36 g/mol. Its IUPAC name is (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea.

Molecular Properties

Compound Name(1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea
PubChem CID51360485
Molecular FormulaC15H13N3O2S
Molecular Weight299.36 g/mol
Exact Mass299.07
IUPAC Name(1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea
SMILESN/C(=N\C(=S)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C15H13N3O2S/c16-14(10-4-2-1-3-5-10)18-15(21)17-11-6-7-12-13(8-11)20-9-19-12/h1-8H,9H2,(H3,16,17,18,21)
InChIKeyCBUOHALHKBRDTB-UHFFFAOYSA-N
XLogP2.52
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea?
The IUPAC name of (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea (CID 51360485) is (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea.
What is the SMILES notation for (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea?
The canonical SMILES for (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea is N/C(=N\C(=S)Nc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea?
The InChIKey is CBUOHALHKBRDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2S/c16-14(10-4-2-1-3-5-10)18-15(21)17-11-6-7-12-13(8-11)20-9-19-12/h1-8H,9H2,(H3,16,17,18,21).
What are the key properties of (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea?
(1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea has a molecular weight of 299.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino(phenyl)methylidene]-3-(1,3-benzodioxol-5-yl)thiourea is sourced from PubChem (CID 51360485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).