1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea

C16H15N3O2S — CID 6875631

IUPAC1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H15N3O2S/c1-11-3-2-4-13(7-11)18-16(22)19-17-9-12-5-6-14-15(8-12)21-10-20-14/h2-9H,10H2,1H3,(H2,18,19,22)/b17-9+
InChIKeyWHXVLLXWJCZVGM-RQZCQDPDSA-N
MW313.38 g/mol
LogP3.04
Rot. Bonds3

About 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea

1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea (PubChem CID 6875631) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea
PubChem CID6875631
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H15N3O2S/c1-11-3-2-4-13(7-11)18-16(22)19-17-9-12-5-6-14-15(8-12)21-10-20-14/h2-9H,10H2,1H3,(H2,18,19,22)/b17-9+
InChIKeyWHXVLLXWJCZVGM-RQZCQDPDSA-N
XLogP3.04
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 ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea (CID 6875631) is 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea?
The InChIKey is WHXVLLXWJCZVGM-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-11-3-2-4-13(7-11)18-16(22)19-17-9-12-5-6-14-15(8-12)21-10-20-14/h2-9H,10H2,1H3,(H2,18,19,22)/b17-9+.
What are the key properties of 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea?
1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea has a molecular weight of 313.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 6875631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).