ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate

C17H20N4O3S — CID 135466781

IUPACethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc3nc[nH]c(=O)c3c2)CC1
InChIInChI=1S/C17H20N4O3S/c1-2-24-16(23)11-5-7-21(8-6-11)17(25)20-12-3-4-14-13(9-12)15(22)19-10-18-14/h3-4,9-11H,2,5-8H2,1H3,(H,20,25)(H,18,19,22)
InChIKeyKXMRYRSSFMWETA-UHFFFAOYSA-N
MW360.44 g/mol
LogP1.89
Rot. Bonds3

About ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate

ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate (PubChem CID 135466781) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate
PubChem CID135466781
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Nameethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=S)Nc2ccc3nc[nH]c(=O)c3c2)CC1
InChIInChI=1S/C17H20N4O3S/c1-2-24-16(23)11-5-7-21(8-6-11)17(25)20-12-3-4-14-13(9-12)15(22)19-10-18-14/h3-4,9-11H,2,5-8H2,1H3,(H,20,25)(H,18,19,22)
InChIKeyKXMRYRSSFMWETA-UHFFFAOYSA-N
XLogP1.89
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-ethoxyphenyl)carbamothioyl]piperidine-4-carboxylate
CID 701838
ethyl 1-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbamothioyl]piperidine-4-carboxylate
CID 1072904
ethyl 1-[(4-sulfamoylphenyl)carbamothioyl]piperidine-4-carboxylate
CID 1213439
ethyl 1-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2946996
ethyl 1-[2-(3H-benzimidazol-5-yl)acetyl]piperidine-4-carboxylate
CID 110772416
ethyl 1-(6-oxo-1H-pyrimidine-4-carbonyl)piperidine-4-carboxylate
CID 137147280
ethyl 4-oxo-3H-quinazoline-6-carboxylate
CID 135742218
ethyl 1-[(3-methylbenzoyl)carbamothioyl]piperidine-4-carboxylate
CID 17231025
ethyl 1-(cyclopentylcarbamothioyl)piperidine-4-carboxylate
CID 892640
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
ethyl 1-[[2-(trifluoromethyl)phenyl]carbamothioyl]piperidine-4-carboxylate
CID 2727981
ethyl 1-(cyclopropylcarbamothioyl)piperidine-4-carboxylate
CID 2033229

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate (CID 135466781) is ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=S)Nc2ccc3nc[nH]c(=O)c3c2)CC1.
What is the InChIKey of ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate?
The InChIKey is KXMRYRSSFMWETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-2-24-16(23)11-5-7-21(8-6-11)17(25)20-12-3-4-14-13(9-12)15(22)19-10-18-14/h3-4,9-11H,2,5-8H2,1H3,(H,20,25)(H,18,19,22).
What are the key properties of ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate?
ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate has a molecular weight of 360.44 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-oxo-3H-quinazolin-6-yl)carbamothioyl]piperidine-4-carboxylate is sourced from PubChem (CID 135466781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).