ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate

C16H17N3O3S2 — CID 1018418

IUPACethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=S)NC(=O)c2ccc(C)cc2)sc1C
InChIInChI=1S/C16H17N3O3S2/c1-4-22-14(21)12-10(3)24-16(17-12)19-15(23)18-13(20)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H2,17,18,19,20,23)
InChIKeyQXBQPBUZPWDKGF-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.06
Rot. Bonds4

About ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate

ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate (PubChem CID 1018418) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
PubChem CID1018418
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Nameethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1nc(NC(=S)NC(=O)c2ccc(C)cc2)sc1C
InChIInChI=1S/C16H17N3O3S2/c1-4-22-14(21)12-10(3)24-16(17-12)19-15(23)18-13(20)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H2,17,18,19,20,23)
InChIKeyQXBQPBUZPWDKGF-UHFFFAOYSA-N
XLogP3.06
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.06
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-(4-chlorophenyl)acetyl]carbamothioylamino]-5-methyl-1,3-thiazole-4-carboxylate
CID 21216325
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl 2-[(4-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2281451
ethyl 2-(2,4-dimethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526403
ethyl 2-[(3-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 21211537
4-methyl-N-[(4-methylbenzoyl)carbamothioyl]benzamide
CID 22071974
3-bromo-4-ethoxy-N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1048280
ethyl 2-(4-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 893133
ethyl 5-amino-2-(pyridine-4-carbonylamino)-1,3-thiazole-4-carboxylate
CID 82342569
ethyl 2-(tert-butylamino)-5-methyl-1,3-thiazole-4-carboxylate
CID 116526343
N-[(6-methyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-phenylbenzamide
CID 2905350
ethyl 2-[(1-amino-1-oxopropan-2-yl)amino]-5-methyl-1,3-thiazole-4-carboxylate
CID 116526523

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate (CID 1018418) is ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(NC(=S)NC(=O)c2ccc(C)cc2)sc1C.
What is the InChIKey of ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is QXBQPBUZPWDKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-4-22-14(21)12-10(3)24-16(17-12)19-15(23)18-13(20)11-7-5-9(2)6-8-11/h5-8H,4H2,1-3H3,(H2,17,18,19,20,23).
What are the key properties of ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate?
ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 363.46 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 1018418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).