1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea

C20H22ClN3O2S — CID 9480240

IUPAC1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
SMILESCCCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-2-4-14-7-9-15(10-8-14)18(25)11-12-19(26)23-24-20(27)22-17-6-3-5-16(21)13-17/h3,5-10,13H,2,4,11-12H2,1H3,(H,23,26)(H2,22,24,27)
InChIKeyQZRIVFDBSRGLEM-UHFFFAOYSA-N
MW403.94 g/mol
LogP4.27
Rot. Bonds7

About 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea

1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea (PubChem CID 9480240) has the molecular formula C20H22ClN3O2S and a molecular weight of 403.94 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
PubChem CID9480240
Molecular FormulaC20H22ClN3O2S
Molecular Weight403.94 g/mol
Exact Mass403.11
IUPAC Name1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
SMILESCCCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H22ClN3O2S/c1-2-4-14-7-9-15(10-8-14)18(25)11-12-19(26)23-24-20(27)22-17-6-3-5-16(21)13-17/h3,5-10,13H,2,4,11-12H2,1H3,(H,23,26)(H2,22,24,27)
InChIKeyQZRIVFDBSRGLEM-UHFFFAOYSA-N
XLogP4.27
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.94
LogP ≤ 54.27
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-(3-chlorophenyl)-3-[[4-(3,4-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9376944
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-[3-(4-tert-butylphenyl)propanoylamino]-3-(3-chlorophenyl)thiourea
CID 9376702
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
1-[[4-(4-ethylphenyl)-4-oxobutanoyl]amino]-3-phenylthiourea
CID 18291304
1-(4-fluorophenyl)-3-[[4-oxo-4-(4-pentylphenyl)butanoyl]amino]thiourea
CID 9469515
4-oxo-N-phenyl-4-(4-propylphenyl)butanamide
CID 9341017
1-[[4-(4-acetylpiperazin-1-yl)-4-oxobutanoyl]amino]-3-(3-chlorophenyl)thiourea
CID 9376723
2-chloro-N'-[4-oxo-4-(4-propylphenyl)butanoyl]benzohydrazide
CID 9339826
1-(3-chlorophenyl)-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 9428355
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea?
The IUPAC name of 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea (CID 9480240) is 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea is CCCc1ccc(C(=O)CCC(=O)NNC(=S)Nc2cccc(Cl)c2)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea?
The InChIKey is QZRIVFDBSRGLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2S/c1-2-4-14-7-9-15(10-8-14)18(25)11-12-19(26)23-24-20(27)22-17-6-3-5-16(21)13-17/h3,5-10,13H,2,4,11-12H2,1H3,(H,23,26)(H2,22,24,27).
What are the key properties of 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea?
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea has a molecular weight of 403.94 g/mol, XLogP of 4.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea is sourced from PubChem (CID 9480240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).