ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate

C19H20N4O2S — CID 3846043

IUPACethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N(CCC#N)Cc2cccnc2)c1
InChIInChI=1S/C19H20N4O2S/c1-2-25-18(24)16-7-3-8-17(12-16)22-19(26)23(11-5-9-20)14-15-6-4-10-21-13-15/h3-4,6-8,10,12-13H,2,5,11,14H2,1H3,(H,22,26)
InChIKeyMIHHAKQFHBPBGX-UHFFFAOYSA-N
MW368.46 g/mol
LogP3.37
Rot. Bonds7

About ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate

ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate (PubChem CID 3846043) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
PubChem CID3846043
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC Nameethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N(CCC#N)Cc2cccnc2)c1
InChIInChI=1S/C19H20N4O2S/c1-2-25-18(24)16-7-3-8-17(12-16)22-19(26)23(11-5-9-20)14-15-6-4-10-21-13-15/h3-4,6-8,10,12-13H,2,5,11,14H2,1H3,(H,22,26)
InChIKeyMIHHAKQFHBPBGX-UHFFFAOYSA-N
XLogP3.37
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-3-(4-fluorophenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 2818689
ethyl 3-(pyridine-3-carbonylcarbamothioylamino)benzoate
CID 845490
1-(2-cyanoethyl)-3-(3,4-dichlorophenyl)-1-(pyridin-3-ylmethyl)urea
CID 2282452
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
(1R)-2,2-dichloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]-1-methylcyclopropane-1-carboxamide
CID 2375904
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
2-hydroxyethyl N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)carbamate
CID 79346037
4-amino-N-(2-cyanoethyl)-3-methoxy-N-(pyridin-3-ylmethyl)butanamide
CID 103154249
5-bromo-2-chloro-N-[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]benzamide
CID 2377960
2-(aminomethyl)-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 65225689
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188
3-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3533373

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate (CID 3846043) is ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate is CCOC(=O)c1cccc(NC(=S)N(CCC#N)Cc2cccnc2)c1.
What is the InChIKey of ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
The InChIKey is MIHHAKQFHBPBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-2-25-18(24)16-7-3-8-17(12-16)22-19(26)23(11-5-9-20)14-15-6-4-10-21-13-15/h3-4,6-8,10,12-13H,2,5,11,14H2,1H3,(H,22,26).
What are the key properties of ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate?
ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate has a molecular weight of 368.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-cyanoethyl(pyridin-3-ylmethyl)carbamothioyl]amino]benzoate is sourced from PubChem (CID 3846043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).