4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

C19H20FN3O3S — CID 4505373

IUPAC4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FN3O3S/c1-12(2)13-5-9-16(10-6-13)26-11-17(24)22-23-19(27)21-18(25)14-3-7-15(20)8-4-14/h3-10,12H,11H2,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyKVPCKPIXMDPUIA-UHFFFAOYSA-N
MW389.45 g/mol
LogP2.66
Rot. Bonds5

About 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 4505373) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID4505373
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Name4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H20FN3O3S/c1-12(2)13-5-9-16(10-6-13)26-11-17(24)22-23-19(27)21-18(25)14-3-7-15(20)8-4-14/h3-10,12H,11H2,1-2H3,(H,22,24)(H2,21,23,25,27)
InChIKeyKVPCKPIXMDPUIA-UHFFFAOYSA-N
XLogP2.66
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17133916
2-(4-propan-2-ylphenoxy)-N-[(pyridine-4-carbonylamino)carbamothioyl]acetamide
CID 3302665
2-propan-2-yloxy-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17045941
N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4937627
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353957
4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674
4-tert-butyl-N-[[[2-(4-methoxyphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 3378124
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
CID 17338934
N-[[[2-(4-bromophenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353931
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
4-(2-phenoxyethoxy)-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4952843

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 4505373) is 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is KVPCKPIXMDPUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-12(2)13-5-9-16(10-6-13)26-11-17(24)22-23-19(27)21-18(25)14-3-7-15(20)8-4-14/h3-10,12H,11H2,1-2H3,(H,22,24)(H2,21,23,25,27).
What are the key properties of 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 389.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4505373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).