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

C23H28N2O4S — CID 100721507

IUPACethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c1
InChIInChI=1S/C23H28N2O4S/c1-6-28-21(26)15-8-7-14(2)18(11-15)24-22(30)25-19-13-23(3,4)29-20-10-9-16(27-5)12-17(19)20/h7-12,19H,6,13H2,1-5H3,(H2,24,25,30)/t19-/m0/s1
InChIKeyRZBLKDRPTYHITD-IBGZPJMESA-N
MW428.55 g/mol
LogP4.77
Rot. Bonds5

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

ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate (PubChem CID 100721507) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
PubChem CID100721507
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Nameethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c1
InChIInChI=1S/C23H28N2O4S/c1-6-28-21(26)15-8-7-14(2)18(11-15)24-22(30)25-19-13-23(3,4)29-20-10-9-16(27-5)12-17(19)20/h7-12,19H,6,13H2,1-5H3,(H2,24,25,30)/t19-/m0/s1
InChIKeyRZBLKDRPTYHITD-IBGZPJMESA-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-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate with MolForge

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Related Compounds

methyl 4-methyl-3-[[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100718321
ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate
CID 133216017
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
CID 100722902
methyl 4-methyl-3-[(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133215928
1-(3,4-dimethylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720623
1-(2,5-dimethylphenyl)-3-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133216045
1-(3-chloro-4-methylphenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720997
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-(4-bromophenyl)-3-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100720746
ethyl 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133216093
1-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-propylurea
CID 100748889

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate (CID 100721507) is ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=S)N[C@H]2CC(C)(C)Oc3ccc(OC)cc32)c1.
What is the InChIKey of ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate?
The InChIKey is RZBLKDRPTYHITD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-6-28-21(26)15-8-7-14(2)18(11-15)24-22(30)25-19-13-23(3,4)29-20-10-9-16(27-5)12-17(19)20/h7-12,19H,6,13H2,1-5H3,(H2,24,25,30)/t19-/m0/s1.
What are the key properties of ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate?
ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-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-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate is sourced from PubChem (CID 100721507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).