4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

C29H27F3N6OS — CID 123306970

IUPAC4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESN/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(/C=N\N=C2\SCCCN2c2ccccc2C2CC2)cc1
InChIInChI=1S/C29H27F3N6OS/c30-29(31,32)39-24-14-12-23(13-15-24)34-19-35-27(33)22-8-6-20(7-9-22)18-36-37-28-38(16-3-17-40-28)26-5-2-1-4-25(26)21-10-11-21/h1-2,4-9,12-15,18-19,21H,3,10-11,16-17H2,(H2,33,34,35)/b36-18-,37-28+
InChIKeyAGRBDRLNZZTBBX-MBXMSAEFSA-N
MW564.64 g/mol
LogP6.86
Rot. Bonds8

About 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide

4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (PubChem CID 123306970) has the molecular formula C29H27F3N6OS and a molecular weight of 564.64 g/mol. Its IUPAC name is 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
PubChem CID123306970
Molecular FormulaC29H27F3N6OS
Molecular Weight564.64 g/mol
Exact Mass564.19
IUPAC Name4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide
SMILESN/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(/C=N\N=C2\SCCCN2c2ccccc2C2CC2)cc1
InChIInChI=1S/C29H27F3N6OS/c30-29(31,32)39-24-14-12-23(13-15-24)34-19-35-27(33)22-8-6-20(7-9-22)18-36-37-28-38(16-3-17-40-28)26-5-2-1-4-25(26)21-10-11-21/h1-2,4-9,12-15,18-19,21H,3,10-11,16-17H2,(H2,33,34,35)/b36-18-,37-28+
InChIKeyAGRBDRLNZZTBBX-MBXMSAEFSA-N
XLogP6.86
TPSA87.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The IUPAC name of 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide (CID 123306970) is 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The canonical SMILES for 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is N/C(=N\C=N\c1ccc(OC(F)(F)F)cc1)c1ccc(/C=N\N=C2\SCCCN2c2ccccc2C2CC2)cc1.
What is the InChIKey of 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
The InChIKey is AGRBDRLNZZTBBX-MBXMSAEFSA-N. The full InChI is InChI=1S/C29H27F3N6OS/c30-29(31,32)39-24-14-12-23(13-15-24)34-19-35-27(33)22-8-6-20(7-9-22)18-36-37-28-38(16-3-17-40-28)26-5-2-1-4-25(26)21-10-11-21/h1-2,4-9,12-15,18-19,21H,3,10-11,16-17H2,(H2,33,34,35)/b36-18-,37-28+.
What are the key properties of 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide?
4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide has a molecular weight of 564.64 g/mol, XLogP of 6.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(E)-[3-(2-cyclopropylphenyl)-1,3-thiazinan-2-ylidene]hydrazinylidene]methyl]-N'-[[4-(trifluoromethoxy)phenyl]iminomethyl]benzenecarboximidamide is sourced from PubChem (CID 123306970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).