ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate

C15H16N4O2S — CID 2731258

IUPACethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cccc(N)n2)cc1
InChIInChI=1S/C15H16N4O2S/c1-2-21-14(20)10-6-8-11(9-7-10)17-15(22)19-13-5-3-4-12(16)18-13/h3-9H,2H2,1H3,(H4,16,17,18,19,22)
InChIKeyCYASIZHAXKVEFY-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.65
Rot. Bonds4

About ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate

ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate (PubChem CID 2731258) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate
PubChem CID2731258
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Nameethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)Nc2cccc(N)n2)cc1
InChIInChI=1S/C15H16N4O2S/c1-2-21-14(20)10-6-8-11(9-7-10)17-15(22)19-13-5-3-4-12(16)18-13/h3-9H,2H2,1H3,(H4,16,17,18,19,22)
InChIKeyCYASIZHAXKVEFY-UHFFFAOYSA-N
XLogP2.65
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
Stk008107
CID 694929
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
Ethyl 4-({[(3-methyl-2-pyridinyl)amino]carbonyl}amino)benzoate
CID 331787
Ethyl 4-{[(pyridin-3-ylmethyl)carbamothioyl]amino}benzoate
CID 700002
Ethyl 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 734458
Ethyl 4-{[(4,6-dimethylpyridin-2-yl)carbamothioyl]amino}benzoate
CID 970961
Ethyl 4-{[(6-methylpyridin-2-yl)carbamothioyl]amino}benzoate
CID 3342377
2-[3-(2-Methyl-allyl)-thioureido]-5,6,7,8-tetrahydro-quinoline-3-carboxylic acid ethyl ester
CID 3751938
Ethyl 4-(pyridin-2-ylcarbamoylamino)benzoate
CID 6468586
methyl 4-[[6-[4-[(E)-2-cyanovinyl]-2,6-dimethyl-anilino]-3-fluoro-2-pyridyl]amino]benzoate
CID 127033947
Ethyl 4-(pyridin-4-ylmethylcarbamothioylamino)benzoate
CID 2807303

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate?
The IUPAC name of ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate (CID 2731258) is ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate?
The canonical SMILES for ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate is CCOC(=O)c1ccc(NC(=S)Nc2cccc(N)n2)cc1.
What is the InChIKey of ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate?
The InChIKey is CYASIZHAXKVEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-2-21-14(20)10-6-8-11(9-7-10)17-15(22)19-13-5-3-4-12(16)18-13/h3-9H,2H2,1H3,(H4,16,17,18,19,22).
What are the key properties of ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate?
ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate has a molecular weight of 316.39 g/mol, XLogP of 2.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-amino-2-pyridinyl)carbamothioylamino]benzoate is sourced from PubChem (CID 2731258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).