1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea

C16H15N3O2S — CID 6941507

IUPAC1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O2S/c1-11(12-7-8-14-15(9-12)21-10-20-14)18-19-16(22)17-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,17,19,22)/b18-11+
InChIKeyVWZKGYZGFLEAQU-WOJGMQOQSA-N
MW313.38 g/mol
LogP3.13
Rot. Bonds3

About 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea

1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea (PubChem CID 6941507) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
PubChem CID6941507
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
SMILESC/C(=N\NC(=S)Nc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H15N3O2S/c1-11(12-7-8-14-15(9-12)21-10-20-14)18-19-16(22)17-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,17,19,22)/b18-11+
InChIKeyVWZKGYZGFLEAQU-WOJGMQOQSA-N
XLogP3.13
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.13
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

N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
1-(benzhydrylideneamino)-3-(1,3-benzodioxol-5-yl)thiourea
CID 162669713
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
1-[1-(4-tert-butylphenyl)ethylideneamino]-3-phenylthiourea
CID 4547560
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
N'-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxamide
CID 6085946
1-phenyl-3-[3-(phenylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 54406918
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
N-[1-(3-hydroxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4103586
N-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]pyridine-4-carboxamide
CID 6941497
N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
N-[4-[N-(1,3-benzodioxole-5-carbonylamino)-C-methylcarbonimidoyl]phenyl]pyridine-4-carboxamide
CID 3442200

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea?
The IUPAC name of 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea (CID 6941507) is 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea?
The canonical SMILES for 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea is C/C(=N\NC(=S)Nc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea?
The InChIKey is VWZKGYZGFLEAQU-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11(12-7-8-14-15(9-12)21-10-20-14)18-19-16(22)17-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H2,17,19,22)/b18-11+.
What are the key properties of 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea?
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea has a molecular weight of 313.38 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea is sourced from PubChem (CID 6941507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).