ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate

C10H12ClN3O2S — CID 110181958

IUPACethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)Nc1cccc(Cl)n1
InChIInChI=1S/C10H12ClN3O2S/c1-2-16-9(15)6-12-10(17)14-8-5-3-4-7(11)13-8/h3-5H,2,6H2,1H3,(H2,12,13,14,17)
InChIKeyWWYDKJBIZBUHRZ-UHFFFAOYSA-N
MW273.75 g/mol
LogP1.58
Rot. Bonds4

About ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate

ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate (PubChem CID 110181958) has the molecular formula C10H12ClN3O2S and a molecular weight of 273.75 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate
PubChem CID110181958
Molecular FormulaC10H12ClN3O2S
Molecular Weight273.75 g/mol
Exact Mass273.03
IUPAC Nameethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate
SMILESCCOC(=O)CNC(=S)Nc1cccc(Cl)n1
InChIInChI=1S/C10H12ClN3O2S/c1-2-16-9(15)6-12-10(17)14-8-5-3-4-7(11)13-8/h3-5H,2,6H2,1H3,(H2,12,13,14,17)
InChIKeyWWYDKJBIZBUHRZ-UHFFFAOYSA-N
XLogP1.58
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.75
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-methoxyphenyl)carbamothioylamino]acetate
CID 2211509
N-(6-chloro-2-pyridinyl)-3,3-dimethylbutanamide
CID 115669489
ethyl 2-[[4-(dimethylamino)phenyl]carbamothioylamino]acetate
CID 10891292
ethyl 2-[(6-amino-3-pyridinyl)methylcarbamothioylamino]acetate
CID 87327145
N-(6-chloro-2-pyridinyl)-4,4,4-trifluorobutanamide
CID 115683234
N-(6-chloro-2-pyridinyl)-2-propoxyacetamide
CID 103739833
ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate
CID 144586178
ethyl N-(6-methyl-2-pyridinyl)carbamate
CID 5197559
2-[(6-chloro-2-pyridinyl)amino]-N-ethylacetamide
CID 63588208
(2S)-2-amino-N-(6-chloro-2-pyridinyl)pentanamide
CID 107570362
5-amino-N-(6-chloro-2-pyridinyl)hexanamide
CID 82853086
ethyl N-(6-fluoro-2-pyridinyl)carbamate
CID 45119575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate?
The IUPAC name of ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate (CID 110181958) is ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate.
What is the SMILES notation for ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate?
The canonical SMILES for ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate is CCOC(=O)CNC(=S)Nc1cccc(Cl)n1.
What is the InChIKey of ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate?
The InChIKey is WWYDKJBIZBUHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O2S/c1-2-16-9(15)6-12-10(17)14-8-5-3-4-7(11)13-8/h3-5H,2,6H2,1H3,(H2,12,13,14,17).
What are the key properties of ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate?
ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate has a molecular weight of 273.75 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(6-chloro-2-pyridinyl)carbamothioylamino]acetate is sourced from PubChem (CID 110181958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).