methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate

C9H11N3O3S2 — CID 17100024

IUPACmethyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(C)=O)nc1C
InChIInChI=1S/C9H11N3O3S2/c1-4-6(7(14)15-3)17-9(10-4)12-8(16)11-5(2)13/h1-3H3,(H2,10,11,12,13,16)
InChIKeyQROANHYTYYOIBU-UHFFFAOYSA-N
MW273.34 g/mol
LogP1.07
Rot. Bonds2

About methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 17100024) has the molecular formula C9H11N3O3S2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID17100024
Molecular FormulaC9H11N3O3S2
Molecular Weight273.34 g/mol
Exact Mass273.02
IUPAC Namemethyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(C)=O)nc1C
InChIInChI=1S/C9H11N3O3S2/c1-4-6(7(14)15-3)17-9(10-4)12-8(16)11-5(2)13/h1-3H3,(H2,10,11,12,13,16)
InChIKeyQROANHYTYYOIBU-UHFFFAOYSA-N
XLogP1.07
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.07
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

methyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 82154875
methyl 4-methyl-2-(pentanoylamino)-1,3-thiazole-5-carboxylate
CID 5058750
methyl 2-[(4-methoxy-4-oxobutanoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108808756
methyl 2-[[2-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3601092
6-[(5-methoxycarbonyl-4-methyl-1,3-thiazol-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 17376307
methyl 4-methyl-2-[(3-methylthiophene-2-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 78808645
methyl 2-(4-methoxybutanoylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 55756724
ethyl 2-[(4-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2281451
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl 4-methyl-2-[(2,3,5,6-tetrafluoro-4-methoxybenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
CID 17103897
methyl 4-methyl-2-(octanoylamino)-1,3-thiazole-5-carboxylate
CID 3466631
methyl 4-methyl-2-(1H-pyrazole-4-carbonylamino)-1,3-thiazole-5-carboxylate
CID 110466732

Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 17100024) is methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(C)=O)nc1C.
What is the InChIKey of methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is QROANHYTYYOIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O3S2/c1-4-6(7(14)15-3)17-9(10-4)12-8(16)11-5(2)13/h1-3H3,(H2,10,11,12,13,16).
What are the key properties of methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 273.34 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetylcarbamothioylamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 17100024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).