ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate

C16H23NO2S — CID 79951721

IUPACethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CSCCC2(C)C)cc1
InChIInChI=1S/C16H23NO2S/c1-4-19-15(18)12-5-7-13(8-6-12)17-14-11-20-10-9-16(14,2)3/h5-8,14,17H,4,9-11H2,1-3H3
InChIKeyNXODMPCAKZPFBU-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.81
Rot. Bonds4

About ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate

ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate (PubChem CID 79951721) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
PubChem CID79951721
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Nameethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CSCCC2(C)C)cc1
InChIInChI=1S/C16H23NO2S/c1-4-19-15(18)12-5-7-13(8-6-12)17-14-11-20-10-9-16(14,2)3/h5-8,14,17H,4,9-11H2,1-3H3
InChIKeyNXODMPCAKZPFBU-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(thian-4-ylamino)benzoate
CID 43511385
propyl 4-[(2,2-dimethylcyclopentyl)amino]benzoate
CID 79863937
3-[(4,4-dimethylthian-3-yl)amino]benzamide
CID 79952112
N-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylthian-3-amine
CID 79948684
ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 3151731
2-[3-[(4,4-dimethylthian-3-yl)amino]phenoxy]acetamide
CID 79947927
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
ethyl 4-(1-adamantylmethylamino)benzoate
CID 57474987
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
ethyl 4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoate
CID 6556767
ethyl 3-amino-4-[(2,2-dimethylcyclohexyl)amino]benzoate
CID 79870537

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate?
The IUPAC name of ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate (CID 79951721) is ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate is CCOC(=O)c1ccc(NC2CSCCC2(C)C)cc1.
What is the InChIKey of ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate?
The InChIKey is NXODMPCAKZPFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-4-19-15(18)12-5-7-13(8-6-12)17-14-11-20-10-9-16(14,2)3/h5-8,14,17H,4,9-11H2,1-3H3.
What are the key properties of ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate?
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate has a molecular weight of 293.43 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate is sourced from PubChem (CID 79951721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).