ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate

C23H28N2O4S — CID 133216017

IUPACethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(OC)cc32)c1C
InChIInChI=1S/C23H28N2O4S/c1-6-28-21(26)16-8-7-9-18(14(16)2)24-22(30)25-19-13-23(3,4)29-20-11-10-15(27-5)12-17(19)20/h7-12,19H,6,13H2,1-5H3,(H2,24,25,30)
InChIKeyWKPGTPWLHCTGFF-UHFFFAOYSA-N
MW428.55 g/mol
LogP4.77
Rot. Bonds5

About ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate

ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate (PubChem CID 133216017) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate
PubChem CID133216017
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nameethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate
SMILESCCOC(=O)c1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(OC)cc32)c1C
InChIInChI=1S/C23H28N2O4S/c1-6-28-21(26)16-8-7-9-18(14(16)2)24-22(30)25-19-13-23(3,4)29-20-11-10-15(27-5)12-17(19)20/h7-12,19H,6,13H2,1-5H3,(H2,24,25,30)
InChIKeyWKPGTPWLHCTGFF-UHFFFAOYSA-N
XLogP4.77
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate 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

ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
CID 100721507
methyl 2-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215933
methyl 2-methyl-3-[[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100719812
ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133216093
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100722902
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-(4-bromo-2-fluorophenyl)-3-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216010
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)urea
CID 100746497
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate?
The IUPAC name of ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate (CID 133216017) is ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate.
What is the SMILES notation for ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate?
The canonical SMILES for ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate is CCOC(=O)c1cccc(NC(=S)NC2CC(C)(C)Oc3ccc(OC)cc32)c1C.
What is the InChIKey of ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate?
The InChIKey is WKPGTPWLHCTGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-6-28-21(26)16-8-7-9-18(14(16)2)24-22(30)25-19-13-23(3,4)29-20-11-10-15(27-5)12-17(19)20/h7-12,19H,6,13H2,1-5H3,(H2,24,25,30).
What are the key properties of ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate?
ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate has a molecular weight of 428.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate is sourced from PubChem (CID 133216017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).