methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate

C20H21NO2S — CID 67760690

IUPACmethyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIInChI=1S/C20H21NO2S/c1-20(2)10-11-24-18-9-4-14(12-17(18)20)13-21-16-7-5-15(6-8-16)19(22)23-3/h4-9,12-13H,10-11H2,1-3H3/b21-13+
InChIKeyDRNYFNMDZYWCDG-FYJGNVAPSA-N
MW339.46 g/mol
LogP5.00
Rot. Bonds3

About methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate

methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate (PubChem CID 67760690) has the molecular formula C20H21NO2S and a molecular weight of 339.46 g/mol. Its IUPAC name is methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate
PubChem CID67760690
Molecular FormulaC20H21NO2S
Molecular Weight339.46 g/mol
Exact Mass339.13
IUPAC Namemethyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc3c(c2)C(C)(C)CCS3)cc1
InChIInChI=1S/C20H21NO2S/c1-20(2)10-11-24-18-9-4-14(12-17(18)20)13-21-16-7-5-15(6-8-16)19(22)23-3/h4-9,12-13H,10-11H2,1-3H3/b21-13+
InChIKeyDRNYFNMDZYWCDG-FYJGNVAPSA-N
XLogP5.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-3,3,3-trifluoroprop-1-enyl]benzoate
CID 14776671
methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
CID 67591566
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
CID 625171
4,4-dimethyl-6-(2-phenylprop-1-enyl)-2,3-dihydrothiochromene
CID 54260613
methyl 4-[(4-hydroxy-3-nitrophenyl)methylideneamino]benzoate
CID 137171985
(NE)-N-[1-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethylidene]hydroxylamine
CID 143077703
methane;methyl formate;methyl 4-[(4-methylphenyl)iminomethyl]benzoate
CID 160768273
methyl 4-[(4-cyclohexylphenyl)iminomethyl]benzoate
CID 67483323
methyl 2-amino-4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]benzoate
CID 130417672
methyl 5-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)ethynyl]pyrimidine-2-carboxylate
CID 130417701
4-[(4,4-dimethyl-2,3-dihydro-1H-quinolin-6-yl)methylideneamino]benzoic acid
CID 67762070

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate?
The IUPAC name of methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate (CID 67760690) is methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate.
What is the SMILES notation for methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate?
The canonical SMILES for methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2ccc3c(c2)C(C)(C)CCS3)cc1.
What is the InChIKey of methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate?
The InChIKey is DRNYFNMDZYWCDG-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H21NO2S/c1-20(2)10-11-24-18-9-4-14(12-17(18)20)13-21-16-7-5-15(6-8-16)19(22)23-3/h4-9,12-13H,10-11H2,1-3H3/b21-13+.
What are the key properties of methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate?
methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate has a molecular weight of 339.46 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)methylideneamino]benzoate is sourced from PubChem (CID 67760690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).