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

C15H15N3O3S2 — CID 739040

IUPACmethyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2)nc1C
InChIInChI=1S/C15H15N3O3S2/c1-8-4-6-10(7-5-8)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)
InChIKeyHBAWMXWARNDNAA-UHFFFAOYSA-N
MW349.44 g/mol
LogP2.67
Rot. Bonds3

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

methyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (PubChem CID 739040) has the molecular formula C15H15N3O3S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is methyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
PubChem CID739040
Molecular FormulaC15H15N3O3S2
Molecular Weight349.44 g/mol
Exact Mass349.06
IUPAC Namemethyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2)nc1C
InChIInChI=1S/C15H15N3O3S2/c1-8-4-6-10(7-5-8)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)
InChIKeyHBAWMXWARNDNAA-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate (CID 739040) is methyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=S)NC(=O)c2ccc(C)cc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is HBAWMXWARNDNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3S2/c1-8-4-6-10(7-5-8)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-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[(4-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-[(4-methylbenzoyl)carbamothioylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 739040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).