propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate

C20H22N2O3S — CID 2279265

IUPACpropyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H22N2O3S/c1-4-11-25-19(24)15-7-9-17(10-8-15)21-20(26)22-18(23)16-6-5-13(2)14(3)12-16/h5-10,12H,4,11H2,1-3H3,(H2,21,22,23,26)
InChIKeySOEYJVIEYOMVIF-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.00
Rot. Bonds5

About propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate

propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate (PubChem CID 2279265) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
PubChem CID2279265
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Namepropyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H22N2O3S/c1-4-11-25-19(24)15-7-9-17(10-8-15)21-20(26)22-18(23)16-6-5-13(2)14(3)12-16/h5-10,12H,4,11H2,1-3H3,(H2,21,22,23,26)
InChIKeySOEYJVIEYOMVIF-UHFFFAOYSA-N
XLogP4.00
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[(3-chloro-4-methoxybenzoyl)carbamothioylamino]benzoate
CID 2278731
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
3,4-dimethyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1138855
propyl 4-(butanoylcarbamothioylamino)benzoate
CID 2187200
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
propyl 4-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17355916
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
CID 3371575
propyl 4-[[3-bromo-4-(2-phenylethoxy)benzoyl]carbamothioylamino]benzoate
CID 17072971
ethyl 4-[[4-(2-methoxyethoxy)benzoyl]carbamothioylamino]benzoate
CID 17353721
propyl 4-(tetradecanoylcarbamothioylamino)benzoate
CID 54791851
ethyl 4-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 1339345
ethyl 4-[(4-heptoxybenzoyl)carbamothioylamino]benzoate
CID 4950878

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate?
The IUPAC name of propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate (CID 2279265) is propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate.
What is the SMILES notation for propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate?
The canonical SMILES for propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate is CCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate?
The InChIKey is SOEYJVIEYOMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-4-11-25-19(24)15-7-9-17(10-8-15)21-20(26)22-18(23)16-6-5-13(2)14(3)12-16/h5-10,12H,4,11H2,1-3H3,(H2,21,22,23,26).
What are the key properties of propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate?
propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate has a molecular weight of 370.47 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2279265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).