2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide

C24H32N4O3S — CID 87448499

IUPAC2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2cccnc2OCCN2CCOCC2)cc1
InChIInChI=1S/C24H32N4O3S/c1-2-3-4-6-19-8-10-20(11-9-19)26-24(32)27-22(29)21-7-5-12-25-23(21)31-18-15-28-13-16-30-17-14-28/h5,7-12H,2-4,6,13-18H2,1H3,(H2,26,27,29,32)
InChIKeyYVRFVLMRMPHIDB-UHFFFAOYSA-N
MW456.61 g/mol
LogP3.65
Rot. Bonds10

About 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide

2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 87448499) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide
PubChem CID87448499
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide
SMILESCCCCCc1ccc(NC(=S)NC(=O)c2cccnc2OCCN2CCOCC2)cc1
InChIInChI=1S/C24H32N4O3S/c1-2-3-4-6-19-8-10-20(11-9-19)26-24(32)27-22(29)21-7-5-12-25-23(21)31-18-15-28-13-16-30-17-14-28/h5,7-12H,2-4,6,13-18H2,1H3,(H2,26,27,29,32)
InChIKeyYVRFVLMRMPHIDB-UHFFFAOYSA-N
XLogP3.65
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(2-morpholin-4-ylethoxy)-N-[(3-phenylmethoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 87448150
6-(2-morpholin-4-ylethoxy)-N-[(4-pentoxyphenyl)carbamothioyl]pyridine-3-carboxamide
CID 59700734
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
N'-(4-butylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 5223166
N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 979219
N-[(4-tetradecylphenyl)carbamothioyl]furan-2-carboxamide
CID 11732936
2-hexoxy-N-[[4-(3-phenylpropoxy)phenyl]carbamothioyl]benzamide
CID 17130333
4-ethoxy-N-[[4-(morpholin-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 979170
2,7-dimethyl-N-[(4-pentylphenyl)carbamothioyl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 21041716
2-morpholin-4-ylethyl N-(4-octoxyphenyl)carbamate
CID 3087060
1-(4-butylphenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]urea
CID 17149107
2-ethoxy-N-(4-morpholin-4-ylsulfonylphenyl)pyridine-3-carboxamide
CID 4827304

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide (CID 87448499) is 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide is CCCCCc1ccc(NC(=S)NC(=O)c2cccnc2OCCN2CCOCC2)cc1.
What is the InChIKey of 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is YVRFVLMRMPHIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-2-3-4-6-19-8-10-20(11-9-19)26-24(32)27-22(29)21-7-5-12-25-23(21)31-18-15-28-13-16-30-17-14-28/h5,7-12H,2-4,6,13-18H2,1H3,(H2,26,27,29,32).
What are the key properties of 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide?
2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 456.61 g/mol, XLogP of 3.65, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-ylethoxy)-N-[(4-pentylphenyl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 87448499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).