N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide

C19H21N3OS — CID 87663932

IUPACN-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
SMILESCCN(CC)/C(=N\C(=S)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-3-22(4-2)17(15-11-7-5-8-12-15)20-19(24)21-18(23)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H,21,23,24)/b20-17-
InChIKeyCEPFPXRNDYNPCY-JZJYNLBNSA-N
MW339.46 g/mol
LogP3.49
Rot. Bonds4

About N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide

N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide (PubChem CID 87663932) has the molecular formula C19H21N3OS and a molecular weight of 339.46 g/mol. Its IUPAC name is N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
PubChem CID87663932
Molecular FormulaC19H21N3OS
Molecular Weight339.46 g/mol
Exact Mass339.14
IUPAC NameN-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
SMILESCCN(CC)/C(=N\C(=S)NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C19H21N3OS/c1-3-22(4-2)17(15-11-7-5-8-12-15)20-19(24)21-18(23)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H,21,23,24)/b20-17-
InChIKeyCEPFPXRNDYNPCY-JZJYNLBNSA-N
XLogP3.49
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide?
The IUPAC name of N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide (CID 87663932) is N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide.
What is the SMILES notation for N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide?
The canonical SMILES for N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide is CCN(CC)/C(=N\C(=S)NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide?
The InChIKey is CEPFPXRNDYNPCY-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H21N3OS/c1-3-22(4-2)17(15-11-7-5-8-12-15)20-19(24)21-18(23)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3,(H,21,23,24)/b20-17-.
What are the key properties of N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide?
N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide has a molecular weight of 339.46 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[diethylamino(phenyl)methylidene]carbamothioyl]benzamide is sourced from PubChem (CID 87663932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).