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

C23H23ClN4O2S — CID 70683755

IUPACN-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
SMILESCCCCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)ccn1
InChIInChI=1S/C23H23ClN4O2S/c1-2-3-13-26-22(29)21-15-20(12-14-25-21)30-19-10-8-18(9-11-19)28-23(31)27-17-6-4-16(24)5-7-17/h4-12,14-15H,2-3,13H2,1H3,(H,26,29)(H2,27,28,31)
InChIKeyBDYHEYQRLAKVOV-UHFFFAOYSA-N
MW454.98 g/mol
LogP5.87
Rot. Bonds8

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

N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide (PubChem CID 70683755) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
PubChem CID70683755
Molecular FormulaC23H23ClN4O2S
Molecular Weight454.98 g/mol
Exact Mass454.12
IUPAC NameN-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide
SMILESCCCCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)ccn1
InChIInChI=1S/C23H23ClN4O2S/c1-2-3-13-26-22(29)21-15-20(12-14-25-21)30-19-10-8-18(9-11-19)28-23(31)27-17-6-4-16(24)5-7-17/h4-12,14-15H,2-3,13H2,1H3,(H,26,29)(H2,27,28,31)
InChIKeyBDYHEYQRLAKVOV-UHFFFAOYSA-N
XLogP5.87
TPSA75.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.98
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 216239
CID 216239
CID 11167602
CID 11167602
CID 10151557
CID 10151557
CID 49830591
CID 49830591
CID 60150671
CID 60150671
CID 60196740
CID 60196740
CID 60196844
CID 60196844
CID 71682500
CID 71682500
CID 16655129
CID 16655129
CID 70701956
CID 70701956
CID 71682347
CID 71682347
CID 168282691
CID 168282691

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The IUPAC name of N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide (CID 70683755) is N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide.
What is the SMILES notation for N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The canonical SMILES for N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide is CCCCNC(=O)c1cc(Oc2ccc(NC(=S)Nc3ccc(Cl)cc3)cc2)ccn1.
What is the InChIKey of N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
The InChIKey is BDYHEYQRLAKVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-2-3-13-26-22(29)21-15-20(12-14-25-21)30-19-10-8-18(9-11-19)28-23(31)27-17-6-4-16(24)5-7-17/h4-12,14-15H,2-3,13H2,1H3,(H,26,29)(H2,27,28,31).
What are the key properties of N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide?
N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide has a molecular weight of 454.98 g/mol, XLogP of 5.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[4-[(4-chlorophenyl)carbamothioylamino]phenoxy]pyridine-2-carboxamide is sourced from PubChem (CID 70683755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).