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

C15H15N3O3S2 — CID 801958

IUPACmethyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2C)nc1C
InChIInChI=1S/C15H15N3O3S2/c1-8-6-4-5-7-10(8)12(19)17-14(22)18-15-16-9(2)11(23-15)13(20)21-3/h4-7H,1-3H3,(H2,16,17,18,19,22)
InChIKeyLHUIGJHAAYJIPJ-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.67
Rot. Bonds3

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

methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (PubChem CID 801958) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
PubChem CID801958
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Namemethyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccccc2C)nc1C
InChIInChI=1S/C15H15N3O3S2/c1-8-6-4-5-7-10(8)12(19)17-14(22)18-15-16-9(2)11(23-15)13(20)21-3/h4-7H,1-3H3,(H2,16,17,18,19,22)
InChIKeyLHUIGJHAAYJIPJ-UHFFFAOYSA-N
XLogP2.67
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 52.67
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-amino-4-phenyl-1,3-thiazole-5-carboxylate
CID 73239
4-Methyl-2-((2-methylbenzyl) amino)-1,3-thiazole-5-carboxylic acid
CID 80570506
Thiazole-5-carboxylic acid, 4-methyl-2-[N'-(4-methylbenzoyl)hydrazino]-, ethyl ester
CID 932966
N-(4,5-dimethyl-1,3-thiazol-2-yl)benzamide
CID 809483
N-[(4,5-dimethyl-1,3-thiazol-2-yl)carbamothioyl]benzamide
CID 782768
Ethyl 2-[2-(4-fluorobenzoyl)hydrazinyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 936722
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3,4-dimethylbenzamide
CID 959085
Ethyl 4-methyl-2-[(3-phenylpropanoyl)amino]-1,3-thiazole-5-carboxylate
CID 2072961
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-methylbenzamide
CID 3893580
Ethyl 2-{[(4-fluorophenyl)acetyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 3921576
Ethyl 2-{[(benzoylamino)carbothioyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 782862
Ethyl 2-{[3-(4-fluorophenyl)acryloyl]amino}-4-methyl-1,3-thiazole-5-carboxylate
CID 896898

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (CID 801958) is methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)c2ccccc2C)nc1C.
What is the InChIKey of methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is LHUIGJHAAYJIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-8-6-4-5-7-10(8)12(19)17-14(22)18-15-16-9(2)11(23-15)13(20)21-3/h4-7H,1-3H3,(H2,16,17,18,19,22).
What are the key properties of methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 349.44 g/mol, XLogP of 2.67, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[(2-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 801958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).