N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide

C19H20IN3O3S — CID 58962704

IUPACN-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide
SMILESCOc1cnc(C2CCOCC2)c(I)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C19H20IN3O3S/c1-25-14-11-21-16(12-7-9-26-10-8-12)15(20)17(14)22-19(27)23-18(24)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,21,22,23,24,27)
InChIKeyPWJVFQXLYPQYGO-UHFFFAOYSA-N
MW497.36 g/mol
LogP3.72
Rot. Bonds4

About N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide

N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide (PubChem CID 58962704) has the molecular formula C19H20IN3O3S and a molecular weight of 497.36 g/mol. Its IUPAC name is N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide
PubChem CID58962704
Molecular FormulaC19H20IN3O3S
Molecular Weight497.36 g/mol
Exact Mass497.03
IUPAC NameN-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide
SMILESCOc1cnc(C2CCOCC2)c(I)c1NC(=S)NC(=O)c1ccccc1
InChIInChI=1S/C19H20IN3O3S/c1-25-14-11-21-16(12-7-9-26-10-8-12)15(20)17(14)22-19(27)23-18(24)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,21,22,23,24,27)
InChIKeyPWJVFQXLYPQYGO-UHFFFAOYSA-N
XLogP3.72
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide?
The IUPAC name of N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide (CID 58962704) is N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide.
What is the SMILES notation for N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide?
The canonical SMILES for N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide is COc1cnc(C2CCOCC2)c(I)c1NC(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide?
The InChIKey is PWJVFQXLYPQYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20IN3O3S/c1-25-14-11-21-16(12-7-9-26-10-8-12)15(20)17(14)22-19(27)23-18(24)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H2,21,22,23,24,27).
What are the key properties of N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide?
N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide has a molecular weight of 497.36 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-iodo-5-methoxy-2-(oxan-4-yl)-4-pyridinyl]carbamothioyl]benzamide is sourced from PubChem (CID 58962704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).