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

C15H21N3O3S2 — CID 1322078

IUPACethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C15H21N3O3S2/c1-2-21-12(19)8-11-9-23-15(16-11)18-14(22)17-13(20)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,16,17,18,20,22)
InChIKeyYLZOBXFKLOBOPW-UHFFFAOYSA-N
MW355.49 g/mol
LogP2.64
Rot. Bonds5

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

ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate (PubChem CID 1322078) has the molecular formula C15H21N3O3S2 and a molecular weight of 355.49 g/mol. Its IUPAC name is ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
PubChem CID1322078
Molecular FormulaC15H21N3O3S2
Molecular Weight355.49 g/mol
Exact Mass355.10
IUPAC Nameethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=S)NC(=O)C2CCCCC2)n1
InChIInChI=1S/C15H21N3O3S2/c1-2-21-12(19)8-11-9-23-15(16-11)18-14(22)17-13(20)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,16,17,18,20,22)
InChIKeyYLZOBXFKLOBOPW-UHFFFAOYSA-N
XLogP2.64
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-[2-(3,3-dimethylbutanoylamino)-1,3-thiazol-4-yl]acetate
CID 3145085
Ethyl [2-(butanoylamino)-1,3-thiazol-4-yl]acetate
CID 2253148
Ethyl {2-[(2,2-dimethylpropanoyl)amino]-1,3-thiazol-4-yl}acetate
CID 732359
[2-(2,2-Dimethyl-butyrylamino)-thiazol-4-yl]-acetic acid ethyl ester
CID 787338
ethyl (2-{[N-(cyclohexylcarbonyl)leucyl]amino}-1,3-thiazol-4-yl)acetate
CID 16188477
N-(4-tert-butyl-1,3-thiazol-2-yl)cyclohexanecarboxamide
CID 857960
Ethyl 2-[2-(propanoylamino)-1,3-thiazol-4-yl]acetate
CID 732358
Ethyl [2-({[(3-methylbutanoyl)amino]carbonothioyl}amino)-1,3-thiazol-4-yl]acetate
CID 801287
Ethyl [2-({[(2,2-dimethylpropanoyl)amino]carbonothioyl}amino)-1,3-thiazol-4-yl]acetate
CID 802671
ethyl [2-({N-[(4-methylcyclohexyl)carbonyl]valyl}amino)-1,3-thiazol-4-yl]acetate
CID 16472969
Ethyl 2-[2-[[2-(dimethylcarbamothioylsulfanyl)acetyl]amino]thiazol-4-yl]acetate
CID 504129
Ethyl 2-[2-[[2-(piperidine-1-carbothioylsulfanyl)acetyl]amino]thiazol-4-yl]acetate
CID 504134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate (CID 1322078) is ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=S)NC(=O)C2CCCCC2)n1.
What is the InChIKey of ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
The InChIKey is YLZOBXFKLOBOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S2/c1-2-21-12(19)8-11-9-23-15(16-11)18-14(22)17-13(20)10-6-4-3-5-7-10/h9-10H,2-8H2,1H3,(H2,16,17,18,20,22).
What are the key properties of ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate has a molecular weight of 355.49 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cyclohexanecarbonylcarbamothioylamino)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 1322078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).