2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide

C18H20N4O3S — CID 3302665

IUPAC2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
SMILESCC(C)c1ccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C18H20N4O3S/c1-12(2)13-3-5-15(6-4-13)25-11-16(23)20-18(26)22-21-17(24)14-7-9-19-10-8-14/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeyQMRUBJNOXUHBCR-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.92
Rot. Bonds5

About 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide

2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide (PubChem CID 3302665) has the molecular formula C18H20N4O3S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
PubChem CID3302665
Molecular FormulaC18H20N4O3S
Molecular Weight372.45 g/mol
Exact Mass372.13
IUPAC Name2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
SMILESCC(C)c1ccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)cc1
InChIInChI=1S/C18H20N4O3S/c1-12(2)13-3-5-15(6-4-13)25-11-16(23)20-18(26)22-21-17(24)14-7-9-19-10-8-14/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,20,22,23,26)
InChIKeyQMRUBJNOXUHBCR-UHFFFAOYSA-N
XLogP1.92
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-nitrophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4508872
4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4505373
3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17133916
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
CID 17338934
4-(2-phenoxyethoxy)-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4952843
2-(2,4-dibromophenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 4505447
N-[[4-[[2-(4-propan-2-ylphenoxy)acetyl]carbamothioylamino]phenyl]carbamothioyl]propanamide
CID 4635544
2-propan-2-yloxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17045941
N'-[4-(2-methylpropoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177578
1-[[2-(4-ethoxyphenoxy)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 9158071
N'-(4-ethoxybenzoyl)pyridine-4-carbohydrazide
CID 959949
(E)-3-(4-chlorophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17195854

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The IUPAC name of 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide (CID 3302665) is 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide.
What is the SMILES notation for 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The canonical SMILES for 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide is CC(C)c1ccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)cc1.
What is the InChIKey of 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
The InChIKey is QMRUBJNOXUHBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3S/c1-12(2)13-3-5-15(6-4-13)25-11-16(23)20-18(26)22-21-17(24)14-7-9-19-10-8-14/h3-10,12H,11H2,1-2H3,(H,21,24)(H2,20,22,23,26).
What are the key properties of 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide?
2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide has a molecular weight of 372.45 g/mol, XLogP of 1.92, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide is sourced from PubChem (CID 3302665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).