3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

C19H19Cl2N3O3S — CID 17133916

IUPAC3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2N3O3S/c1-11(2)12-3-5-16(6-4-12)27-10-17(25)23-24-19(28)22-18(26)13-7-14(20)9-15(21)8-13/h3-9,11H,10H2,1-2H3,(H,23,25)(H2,22,24,26,28)
InChIKeyQKTURWXWFXOHNU-UHFFFAOYSA-N
MW440.35 g/mol
LogP3.83
Rot. Bonds5

About 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide

3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (PubChem CID 17133916) has the molecular formula C19H19Cl2N3O3S and a molecular weight of 440.35 g/mol. Its IUPAC name is 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
PubChem CID17133916
Molecular FormulaC19H19Cl2N3O3S
Molecular Weight440.35 g/mol
Exact Mass439.05
IUPAC Name3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
SMILESCC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C19H19Cl2N3O3S/c1-11(2)12-3-5-16(6-4-12)27-10-17(25)23-24-19(28)22-18(26)13-7-14(20)9-15(21)8-13/h3-9,11H,10H2,1-2H3,(H,23,25)(H2,22,24,26,28)
InChIKeyQKTURWXWFXOHNU-UHFFFAOYSA-N
XLogP3.83
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 53.83
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

4-fluoro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 4505373
ethyl 4-[2-[2-[(3,5-dichlorobenzoyl)carbamothioyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17134000
3-(2-phenylethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17134801
(E)-3-(4-chlorophenyl)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]prop-2-enamide
CID 17195854
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
3-chloro-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4940623
2-methoxyethyl 4-oxo-4-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioylamino]butanoate
CID 17338934
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353957
5-bromo-2-(2-methoxyethoxy)-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide
CID 17357658
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-4-pentoxybenzamide
CID 4935941
4-(2-methylpropoxy)-N-[[(2-naphthalen-2-yloxyacetyl)amino]carbamothioyl]benzamide
CID 4937674

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The IUPAC name of 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide (CID 17133916) is 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
The InChIKey is QKTURWXWFXOHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O3S/c1-11(2)12-3-5-16(6-4-12)27-10-17(25)23-24-19(28)22-18(26)13-7-14(20)9-15(21)8-13/h3-9,11H,10H2,1-2H3,(H,23,25)(H2,22,24,26,28).
What are the key properties of 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide?
3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide has a molecular weight of 440.35 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[[[2-(4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 17133916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).