ethyl 4-(thian-4-ylamino)benzoate

C14H19NO2S — CID 43511385

IUPACethyl 4-(thian-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCSCC2)cc1
InChIInChI=1S/C14H19NO2S/c1-2-17-14(16)11-3-5-12(6-4-11)15-13-7-9-18-10-8-13/h3-6,13,15H,2,7-10H2,1H3
InChIKeyWJOOREMHXCJWEF-UHFFFAOYSA-N
MW265.38 g/mol
LogP3.17
Rot. Bonds4

About ethyl 4-(thian-4-ylamino)benzoate

ethyl 4-(thian-4-ylamino)benzoate (PubChem CID 43511385) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is ethyl 4-(thian-4-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(thian-4-ylamino)benzoate
PubChem CID43511385
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Nameethyl 4-(thian-4-ylamino)benzoate
SMILESCCOC(=O)c1ccc(NC2CCSCC2)cc1
InChIInChI=1S/C14H19NO2S/c1-2-17-14(16)11-3-5-12(6-4-11)15-13-7-9-18-10-8-13/h3-6,13,15H,2,7-10H2,1H3
InChIKeyWJOOREMHXCJWEF-UHFFFAOYSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396
ethyl 4-[(4,4-dimethylthian-3-yl)amino]benzoate
CID 79951721
ethyl 4-[[(1S,2S)-2-hydroxycyclohexyl]amino]benzoate
CID 56654570
N,N-dimethyl-4-(thian-4-ylamino)benzamide
CID 43682033
N-methyl-4-(thian-4-ylamino)benzamide
CID 43683708
ethyl 4-(cyclopropylmethylamino)benzoate
CID 43654962
propyl 4-(piperidin-4-ylamino)benzoate
CID 54902867
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
ethyl 4-[[2-(cyclopropylamino)acetyl]amino]benzoate
CID 60647219
ethyl 4-[(2,4-dioxo-1,3-thiazolidin-5-yl)amino]benzoate
CID 3151731
ethyl 4-[[6-(cyclopentylamino)pyridine-3-carbonyl]amino]benzoate
CID 109152217

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(thian-4-ylamino)benzoate?
The IUPAC name of ethyl 4-(thian-4-ylamino)benzoate (CID 43511385) is ethyl 4-(thian-4-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(thian-4-ylamino)benzoate?
The canonical SMILES for ethyl 4-(thian-4-ylamino)benzoate is CCOC(=O)c1ccc(NC2CCSCC2)cc1.
What is the InChIKey of ethyl 4-(thian-4-ylamino)benzoate?
The InChIKey is WJOOREMHXCJWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-2-17-14(16)11-3-5-12(6-4-11)15-13-7-9-18-10-8-13/h3-6,13,15H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(thian-4-ylamino)benzoate?
ethyl 4-(thian-4-ylamino)benzoate has a molecular weight of 265.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(thian-4-ylamino)benzoate is sourced from PubChem (CID 43511385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).