1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea

C20H23N3O2S — CID 18230613

IUPAC1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
SMILESCc1ccc(C)c(C(=O)CCC(=O)NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C20H23N3O2S/c1-14-8-9-15(2)17(12-14)18(24)10-11-19(25)22-23-20(26)21-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,26)
InChIKeyHOPLIOWYHYNVBX-UHFFFAOYSA-N
MW369.49 g/mol
LogP2.96
Rot. Bonds6

About 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea

1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea (PubChem CID 18230613) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
PubChem CID18230613
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
SMILESCc1ccc(C)c(C(=O)CCC(=O)NNC(=S)NCc2ccccc2)c1
InChIInChI=1S/C20H23N3O2S/c1-14-8-9-15(2)17(12-14)18(24)10-11-19(25)22-23-20(26)21-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,26)
InChIKeyHOPLIOWYHYNVBX-UHFFFAOYSA-N
XLogP2.96
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.96
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-tert-butyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea
CID 9425632
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
1-[(2,5-dimethylbenzoyl)amino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9478965
1-benzyl-3-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]thiourea
CID 31529199
N'-[4-(2,5-dimethylphenyl)-4-oxobutanoyl]-1-methylindole-3-carbohydrazide
CID 40717339
4-(2,5-dimethylphenyl)-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-4-oxobutanamide
CID 55689397
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
N-[(benzylcarbamothioylamino)carbamothioyl]-4-methylbenzamide
CID 2467344
1-[3-(benzenesulfonamido)propanoylamino]-3-benzylthiourea
CID 18285302
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
(E)-N-benzyl-4-(2,5-dimethylphenyl)-4-oxobut-2-enamide
CID 71654022
1-(2,4-dimethylphenyl)-3-(3-phenylpropanoylamino)thiourea
CID 17371958

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea (CID 18230613) is 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea is Cc1ccc(C)c(C(=O)CCC(=O)NNC(=S)NCc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
The InChIKey is HOPLIOWYHYNVBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-14-8-9-15(2)17(12-14)18(24)10-11-19(25)22-23-20(26)21-13-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,26).
What are the key properties of 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea?
1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea has a molecular weight of 369.49 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]thiourea is sourced from PubChem (CID 18230613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).