N-[(benzylideneamino)-phenylcarbamothioyl]benzamide

C21H17N3OS — CID 71388235

IUPACN-[(benzylideneamino)-phenylcarbamothioyl]benzamide
SMILESO=C(NC(=S)N(N=Cc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N3OS/c25-20(18-12-6-2-7-13-18)23-21(26)24(19-14-8-3-9-15-19)22-16-17-10-4-1-5-11-17/h1-16H,(H,23,25,26)
InChIKeyWRJLDRNIHZMEEJ-UHFFFAOYSA-N
MW359.45 g/mol
LogP4.24
Rot. Bonds4

About N-[(benzylideneamino)-phenylcarbamothioyl]benzamide

N-[(benzylideneamino)-phenylcarbamothioyl]benzamide (PubChem CID 71388235) has the molecular formula C21H17N3OS and a molecular weight of 359.45 g/mol. Its IUPAC name is N-[(benzylideneamino)-phenylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(benzylideneamino)-phenylcarbamothioyl]benzamide
PubChem CID71388235
Molecular FormulaC21H17N3OS
Molecular Weight359.45 g/mol
Exact Mass359.11
IUPAC NameN-[(benzylideneamino)-phenylcarbamothioyl]benzamide
SMILESO=C(NC(=S)N(N=Cc1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H17N3OS/c25-20(18-12-6-2-7-13-18)23-21(26)24(19-14-8-3-9-15-19)22-16-17-10-4-1-5-11-17/h1-16H,(H,23,25,26)
InChIKeyWRJLDRNIHZMEEJ-UHFFFAOYSA-N
XLogP4.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1,3-diphenyl-1-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]thiourea
CID 10524960
N-[benzyl(phenyl)carbamothioyl]benzamide
CID 44825170
1-[(E)-phenacylideneamino]-1,3-diphenylthiourea
CID 15176490
N-[(Z)-2-benzamido-1,2-diphenylethenyl]benzamide
CID 2749417
N-(benzylideneamino)oxybenzamide
CID 54442905
4-tert-butyl-N-[methyl(phenyl)carbamothioyl]benzamide
CID 974411
N-[methyl(prop-2-enyl)carbamothioyl]benzamide
CID 71374205
N-[[(Z)-N-[(E)-benzylideneamino]-C-methylcarbonimidoyl]carbamoyl]benzamide
CID 177423600
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-[1-(2-benzylidenehydrazinyl)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 2858617
2-methyl-N-phenyl-N-[(E)-[4-(N-phenylanilino)phenyl]methylideneamino]prop-2-enamide
CID 58607588
1-(benzylideneamino)-1,3-dimethoxythiourea
CID 174852126

Frequently Asked Questions

What is the IUPAC name of N-[(benzylideneamino)-phenylcarbamothioyl]benzamide?
The IUPAC name of N-[(benzylideneamino)-phenylcarbamothioyl]benzamide (CID 71388235) is N-[(benzylideneamino)-phenylcarbamothioyl]benzamide.
What is the SMILES notation for N-[(benzylideneamino)-phenylcarbamothioyl]benzamide?
The canonical SMILES for N-[(benzylideneamino)-phenylcarbamothioyl]benzamide is O=C(NC(=S)N(N=Cc1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(benzylideneamino)-phenylcarbamothioyl]benzamide?
The InChIKey is WRJLDRNIHZMEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3OS/c25-20(18-12-6-2-7-13-18)23-21(26)24(19-14-8-3-9-15-19)22-16-17-10-4-1-5-11-17/h1-16H,(H,23,25,26).
What are the key properties of N-[(benzylideneamino)-phenylcarbamothioyl]benzamide?
N-[(benzylideneamino)-phenylcarbamothioyl]benzamide has a molecular weight of 359.45 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(benzylideneamino)-phenylcarbamothioyl]benzamide is sourced from PubChem (CID 71388235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).