ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate

C23H22N2O4S — CID 3371575

IUPACethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C23H22N2O4S/c1-4-28-22(27)16-7-9-18(10-8-16)24-23(30)25-21(26)20-12-11-19(29-20)17-6-5-14(2)15(3)13-17/h5-13H,4H2,1-3H3,(H2,24,25,26,30)
InChIKeyVRGPNSBJYUWNHM-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.87
Rot. Bonds5

About ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate

ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate (PubChem CID 3371575) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
PubChem CID3371575
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC Nameethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1
InChIInChI=1S/C23H22N2O4S/c1-4-28-22(27)16-7-9-18(10-8-16)24-23(30)25-21(26)20-12-11-19(29-20)17-6-5-14(2)15(3)13-17/h5-13H,4H2,1-3H3,(H2,24,25,26,30)
InChIKeyVRGPNSBJYUWNHM-UHFFFAOYSA-N
XLogP4.87
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3,4-dimethylphenyl)-N-[(4-ethoxyphenyl)carbamothioyl]furan-2-carboxamide
CID 3942055
N-[(4-chlorophenyl)carbamothioyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 3913723
3-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 5021746
5-(3,4-dimethylphenyl)-N-(4-ethoxyphenyl)furan-2-carboxamide
CID 4002543
5-(3,4-dimethylphenyl)-N-[(3-fluorophenyl)carbamothioyl]furan-2-carboxamide
CID 3450386
2-chloro-4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoic acid
CID 3251427
N-[(4-ethylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815863
propyl 4-[(3,4-dimethylbenzoyl)carbamothioylamino]benzoate
CID 2279265
ethyl 4-(propylcarbamothioylamino)benzoate
CID 2168805
5-(3,4-dimethylphenyl)-N-[(2,3-dimethylphenyl)carbamothioyl]furan-2-carboxamide
CID 5097661
5-(3,4-dimethylphenyl)-N-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 4315124
N-[4-(diethylamino)phenyl]-5-(3,4-dimethylphenyl)furan-2-carboxamide
CID 4281117

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate (CID 3371575) is ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccc(C)c(C)c3)o2)cc1.
What is the InChIKey of ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate?
The InChIKey is VRGPNSBJYUWNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-4-28-22(27)16-7-9-18(10-8-16)24-23(30)25-21(26)20-12-11-19(29-20)17-6-5-14(2)15(3)13-17/h5-13H,4H2,1-3H3,(H2,24,25,26,30).
What are the key properties of ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate?
ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate has a molecular weight of 422.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3,4-dimethylphenyl)furan-2-carbonyl]carbamothioylamino]benzoate is sourced from PubChem (CID 3371575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).