N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide

C26H21ClN4O2S — CID 70694269

IUPACN-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)ccn1
InChIInChI=1S/C26H21ClN4O2S/c27-19-6-8-20(9-7-19)30-26(34)31-21-10-12-22(13-11-21)33-23-14-15-28-24(16-23)25(32)29-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,29,32)(H2,30,31,34)
InChIKeyWAMOZQNZQJZVAU-UHFFFAOYSA-N
MW489.00 g/mol
LogP6.27
Rot. Bonds7

About N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide

N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 70694269) has the molecular formula C26H21ClN4O2S and a molecular weight of 489.00 g/mol. Its IUPAC name is N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
PubChem CID70694269
Molecular FormulaC26H21ClN4O2S
Molecular Weight489.00 g/mol
Exact Mass488.11
IUPAC NameN-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
SMILESO=C(NCc1ccccc1)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)ccn1
InChIInChI=1S/C26H21ClN4O2S/c27-19-6-8-20(9-7-19)30-26(34)31-21-10-12-22(13-11-21)33-23-14-15-28-24(16-23)25(32)29-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,29,32)(H2,30,31,34)
InChIKeyWAMOZQNZQJZVAU-UHFFFAOYSA-N
XLogP6.27
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.00
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide (CID 70694269) is N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide is O=C(NCc1ccccc1)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)ccn1.
What is the InChIKey of N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is WAMOZQNZQJZVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2S/c27-19-6-8-20(9-7-19)30-26(34)31-21-10-12-22(13-11-21)33-23-14-15-28-24(16-23)25(32)29-17-18-4-2-1-3-5-18/h1-16H,17H2,(H,29,32)(H2,30,31,34).
What are the key properties of N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 489.00 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 70694269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).