N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide

C19H17N3O3S — CID 135400354

IUPACN-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide
SMILESC/C(O)=C(C(=S)NC(=O)c1ccccc1)/C(N)=N/C(=O)c1ccccc1
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)/b15-12+
InChIKeyRFZYKLBTSXCTND-NTCAYCPXSA-N
MW367.43 g/mol
LogP2.77
Rot. Bonds4

About N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide

N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide (PubChem CID 135400354) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide.

Molecular Properties

Compound NameN-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide
PubChem CID135400354
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC NameN-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide
SMILESC/C(O)=C(C(=S)NC(=O)c1ccccc1)/C(N)=N/C(=O)c1ccccc1
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)/b15-12+
InChIKeyRFZYKLBTSXCTND-NTCAYCPXSA-N
XLogP2.77
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide?
The IUPAC name of N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide (CID 135400354) is N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide.
What is the SMILES notation for N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide?
The canonical SMILES for N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide is C/C(O)=C(C(=S)NC(=O)c1ccccc1)/C(N)=N/C(=O)c1ccccc1.
What is the InChIKey of N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide?
The InChIKey is RFZYKLBTSXCTND-NTCAYCPXSA-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)/b15-12+.
What are the key properties of N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide?
N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide has a molecular weight of 367.43 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(N'-benzoylcarbamimidoyl)-3-hydroxybut-2-enethioyl]benzamide is sourced from PubChem (CID 135400354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).