1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea

C22H19Cl2N3O2S — CID 25238479

IUPAC1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H19Cl2N3O2S/c1-14(29-20-9-7-16(8-10-20)15-5-3-2-4-6-15)21(28)26-27-22(30)25-19-12-17(23)11-18(24)13-19/h2-14H,1H3,(H,26,28)(H2,25,27,30)
InChIKeyBXGXVVUEVSPKGQ-UHFFFAOYSA-N
MW460.39 g/mol
LogP5.45
Rot. Bonds5

About 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea

1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea (PubChem CID 25238479) has the molecular formula C22H19Cl2N3O2S and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
PubChem CID25238479
Molecular FormulaC22H19Cl2N3O2S
Molecular Weight460.39 g/mol
Exact Mass459.06
IUPAC Name1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
SMILESCC(Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=S)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H19Cl2N3O2S/c1-14(29-20-9-7-16(8-10-20)15-5-3-2-4-6-15)21(28)26-27-22(30)25-19-12-17(23)11-18(24)13-19/h2-14H,1H3,(H,26,28)(H2,25,27,30)
InChIKeyBXGXVVUEVSPKGQ-UHFFFAOYSA-N
XLogP5.45
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-phenyl-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 39819113
1-(3,4-dimethoxyphenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea
CID 25238488
N-(3,5-dichlorophenyl)-2-phenoxypropanamide
CID 2886890
1-(4-methyl-2-oxochromen-7-yl)-3-[[(2R)-2-(4-phenylphenoxy)propanoyl]amino]thiourea
CID 2206819
1-[[(2R)-2-(4-tert-butylphenoxy)propanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 8635561
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
(2S)-2-[4-(4-cyanophenyl)phenoxy]-N-(3,5-dichlorophenyl)propanamide
CID 7670178
1-(3,5-dimethylphenyl)-3-[2-(4-fluorophenoxy)propanoylamino]thiourea
CID 78591356
1-[[(2S)-2-(4-chlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 7201415
N-(2-chlorophenyl)-4-oxo-4-[2-[(2R)-2-(4-phenylphenoxy)propanoyl]hydrazinyl]butanamide
CID 42427000
1-(3-chloro-4-fluorophenyl)-3-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]thiourea
CID 8768139
1-[[(2R)-2-(4-ethoxyphenoxy)propanoyl]amino]-3-(4-ethoxyphenyl)thiourea
CID 8679739

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea (CID 25238479) is 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea is CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NNC(=S)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea?
The InChIKey is BXGXVVUEVSPKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O2S/c1-14(29-20-9-7-16(8-10-20)15-5-3-2-4-6-15)21(28)26-27-22(30)25-19-12-17(23)11-18(24)13-19/h2-14H,1H3,(H,26,28)(H2,25,27,30).
What are the key properties of 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea?
1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea has a molecular weight of 460.39 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[2-(4-phenylphenoxy)propanoylamino]thiourea is sourced from PubChem (CID 25238479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).