ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate

C12H17N3O3S — CID 10802926

IUPACethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NC(=S)N[C@@H](C)CO
InChIInChI=1S/C12H17N3O3S/c1-3-18-11(17)9-5-4-6-13-10(9)15-12(19)14-8(2)7-16/h4-6,8,16H,3,7H2,1-2H3,(H2,13,14,15,19)/t8-/m0/s1
InChIKeyWZFRCWTZEZXILW-QMMMGPOBSA-N
MW283.35 g/mol
LogP0.93
Rot. Bonds5

About ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate

ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate (PubChem CID 10802926) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate
PubChem CID10802926
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Nameethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate
SMILESCCOC(=O)c1cccnc1NC(=S)N[C@@H](C)CO
InChIInChI=1S/C12H17N3O3S/c1-3-18-11(17)9-5-4-6-13-10(9)15-12(19)14-8(2)7-16/h4-6,8,16H,3,7H2,1-2H3,(H2,13,14,15,19)/t8-/m0/s1
InChIKeyWZFRCWTZEZXILW-QMMMGPOBSA-N
XLogP0.93
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.93
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

ethyl 2-hydrazinylpyridine-3-carboxylate;hydrochloride
CID 146675652
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ethyl 2-(pyrrol-1-ylamino)pyridine-3-carboxylate
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ethyl 2-(butan-2-ylcarbamothioylamino)-4-methylpyrimidine-5-carboxylate
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CID 107849492
ethyl 2-(tert-butylamino)pyridine-3-carboxylate
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ethyl 2-[[2-(methylamino)-2-oxoethyl]amino]pyridine-3-carboxylate
CID 43310600
ethyl 2-(2,2-difluoroethylamino)pyridine-3-carboxylate
CID 115407605
ethyl 2-[(2-hydroxy-4-methylpentyl)amino]pyridine-3-carboxylate
CID 104695418
ethyl 2-(1H-pyrrole-2-carbonylamino)pyridine-3-carboxylate
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CID 107269211

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate?
The IUPAC name of ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate (CID 10802926) is ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate is CCOC(=O)c1cccnc1NC(=S)N[C@@H](C)CO.
What is the InChIKey of ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate?
The InChIKey is WZFRCWTZEZXILW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-18-11(17)9-5-4-6-13-10(9)15-12(19)14-8(2)7-16/h4-6,8,16H,3,7H2,1-2H3,(H2,13,14,15,19)/t8-/m0/s1.
What are the key properties of ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate?
ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2S)-1-hydroxypropan-2-yl]carbamothioylamino]pyridine-3-carboxylate is sourced from PubChem (CID 10802926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).