N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide

C19H17N3O3S — CID 150009457

IUPACN-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide
SMILES[H]/N=C(/NC(=O)c1ccccc1)C(C(=S)NC(=O)c1ccccc1)=C(C)O
InChIInChI=1S/C19H17N3O3S/c1-12(23)15(16(20)21-17(24)13-8-4-2-5-9-13)19(26)22-18(25)14-10-6-3-7-11-14/h2-11,23H,1H3,(H2,20,21,24)(H,22,25,26)
InChIKeyRFZYKLBTSXCTND-UHFFFAOYSA-N
MW367.43 g/mol
LogP2.98
Rot. Bonds4

About N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide

N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide (PubChem CID 150009457) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide.

Molecular Properties

Compound NameN-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide
PubChem CID150009457
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide
SMILES[H]/N=C(/NC(=O)c1ccccc1)C(C(=S)NC(=O)c1ccccc1)=C(C)O
InChIInChI=1S/C19H17N3O3S/c1-12(23)15(16(20)21-17(24)13-8-4-2-5-9-13)19(26)22-18(25)14-10-6-3-7-11-14/h2-11,23H,1H3,(H2,20,21,24)(H,22,25,26)
InChIKeyRFZYKLBTSXCTND-UHFFFAOYSA-N
XLogP2.98
TPSA102.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetyl-1-amino-3-oxo-1-butenyl)benzamide
CID 138962877
N-{(1Z)-1-amino-3-oxo-2-[(phenylcarbonyl)carbamothioyl]but-1-en-1-yl}benzamide
CID 135400354
N-(benzenecarboximidoyl)benzamide
CID 140973043
N-[N-(2,3-dimethylbut-3-en-2-yl)-C-phenylcarbonimidoyl]benzamide
CID 102085112
n-[(1e)-1-Amino-3-oxobut-1-en-1-yl]benzamide
CID 138962967
N-(2-acetyl-3-hydroxybut-2-enimidoyl)benzamide
CID 154792010
N-[(Z)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide
CID 135440725
N-[2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide
CID 135541606
N-(benzenecarboximidoyl)-4-methylbenzamide
CID 153275195
N-[2-(N'-benzoylcarbamimidoyl)-3-oxobutanethioyl]benzamide
CID 90839544
N-(4-methylbenzenecarboximidoyl)benzamide;propane
CID 142232134
ethane;N-(4-methylbenzenecarboximidoyl)benzamide
CID 142232157

Frequently Asked Questions

What is the IUPAC name of N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide?
The IUPAC name of N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide (CID 150009457) is N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide.
What is the SMILES notation for N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide?
The canonical SMILES for N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide is [H]/N=C(/NC(=O)c1ccccc1)C(C(=S)NC(=O)c1ccccc1)=C(C)O.
What is the InChIKey of N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide?
The InChIKey is RFZYKLBTSXCTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-12(23)15(16(20)21-17(24)13-8-4-2-5-9-13)19(26)22-18(25)14-10-6-3-7-11-14/h2-11,23H,1H3,(H2,20,21,24)(H,22,25,26).
What are the key properties of N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide?
N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide has a molecular weight of 367.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzoylcarbamothioyl)-3-hydroxybut-2-enimidoyl]benzamide is sourced from PubChem (CID 150009457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).