N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide

C18H18N2O3S — CID 134044533

IUPACN-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NN=C(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N2O3S/c21-18(16-11-12-24(22,23)13-16)20-19-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)
InChIKeyROAUBZAYZSFXKX-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.99
Rot. Bonds4

About N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide

N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide (PubChem CID 134044533) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
PubChem CID134044533
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC NameN-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide
SMILESO=C(NN=C(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N2O3S/c21-18(16-11-12-24(22,23)13-16)20-19-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21)
InChIKeyROAUBZAYZSFXKX-UHFFFAOYSA-N
XLogP1.99
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
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'}

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Related Compounds

(3R)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817766
(3R)-N-[(E)-[1-(2-hydroxyphenyl)-3-phenylpropylidene]amino]-1,1-dioxothiolane-3-carboxamide
CID 135817879
N-(2,2-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 134012964
(3R)-N-benzhydryl-1,1-dioxothiolane-3-carboxamide
CID 26691772
1,1-dioxo-N-(4-phenyldiazenylphenyl)thiolane-3-carboxamide
CID 71901635
N-[2-[2-[(3R)-1,1-dioxothiolane-3-carbonyl]hydrazinyl]-2-oxoethyl]benzamide
CID 9082212
N-(benzhydrylideneamino)-4-[(1,1-dioxothiolan-3-yl)sulfamoyl]benzamide
CID 43036891
(3R)-N-(1,1-diphenylethyl)-1,1-dioxothiolane-3-carboxamide
CID 95149760
N-(benzhydrylideneamino)oxolane-2-carboxamide
CID 134059313
(3R)-N-(2-bromophenyl)-1,1-dioxothiolane-3-carboxamide
CID 94015109
(3R)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-1,1-dioxothiolane-3-carboxamide
CID 135817764
(2R)-2-[[(3R)-1,1-dioxothiolane-3-carbonyl]amino]-3-phenylpropanoic acid
CID 93306016

Frequently Asked Questions

What is the IUPAC name of N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide (CID 134044533) is N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide is O=C(NN=C(c1ccccc1)c1ccccc1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide?
The InChIKey is ROAUBZAYZSFXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-18(16-11-12-24(22,23)13-16)20-19-17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,21).
What are the key properties of N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide?
N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzhydrylideneamino)-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 134044533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).