ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate

C8H11N3O2S2 — CID 16637409

IUPACethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(N)=S)n1
InChIInChI=1S/C8H11N3O2S2/c1-2-13-6(12)3-5-4-15-8(10-5)11-7(9)14/h4H,2-3H2,1H3,(H3,9,10,11,14)
InChIKeyURONEHYOXSPUDU-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.90
Rot. Bonds4

About ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 16637409) has the molecular formula C8H11N3O2S2 and a molecular weight of 245.33 g/mol. Its IUPAC name is ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
PubChem CID16637409
Molecular FormulaC8H11N3O2S2
Molecular Weight245.33 g/mol
Exact Mass245.03
IUPAC Nameethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(N)=S)n1
InChIInChI=1S/C8H11N3O2S2/c1-2-13-6(12)3-5-4-15-8(10-5)11-7(9)14/h4H,2-3H2,1H3,(H3,9,10,11,14)
InChIKeyURONEHYOXSPUDU-UHFFFAOYSA-N
XLogP0.90
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.90
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 2-(2-acetamido-1,3-thiazol-4-yl)acetate
CID 3477732
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484
ethyl 2-[2-[[(2S)-2-aminopropanoyl]amino]-1,3-thiazol-4-yl]acetate
CID 129010827
ethyl 2-[2-(3-aminopropanoylamino)-1,3-thiazol-4-yl]acetate
CID 110460282
ethyl 2-[2-(prop-2-enoylamino)-1,3-thiazol-4-yl]acetate
CID 43622982
ethyl 2-[2-[(2-methoxy-2-oxoethyl)amino]-1,3-thiazol-4-yl]acetate
CID 80575326
ethyl 2-[2-(2-aminopropanoylamino)-1,3-thiazol-4-yl]acetate;hydrochloride
CID 119262725
ethyl 2-[2-[(2-phenoxyacetyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 23762134
ethyl 2-[2-[(2,2-dibromo-1-methylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 4098348
(Z)-4-[[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
CID 2323320
ethyl 2-[2-[(4-amino-3-methoxybutanoyl)amino]-1,3-thiazol-4-yl]acetate;hydrochloride
CID 120586454
ethyl 2-[2-[(3-methoxybenzoyl)carbamothioylamino]-1,3-thiazol-4-yl]acetate
CID 18822966

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate (CID 16637409) is ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(N)=S)n1.
What is the InChIKey of ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is URONEHYOXSPUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S2/c1-2-13-6(12)3-5-4-15-8(10-5)11-7(9)14/h4H,2-3H2,1H3,(H3,9,10,11,14).
What are the key properties of ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 245.33 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(carbamothioylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 16637409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).