methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate

C15H20N2O6S — CID 18823106

IUPACmethyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate
SMILESCOC(=O)CN(C)C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H20N2O6S/c1-17(8-12(18)22-4)15(24)16-14(19)9-6-10(20-2)13(23-5)11(7-9)21-3/h6-7H,8H2,1-5H3,(H,16,19,24)
InChIKeyHYIWGGPFVDYBLK-UHFFFAOYSA-N
MW356.40 g/mol
LogP0.83
Rot. Bonds6

About methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate

methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate (PubChem CID 18823106) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate
PubChem CID18823106
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Namemethyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate
SMILESCOC(=O)CN(C)C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C15H20N2O6S/c1-17(8-12(18)22-4)15(24)16-14(19)9-6-10(20-2)13(23-5)11(7-9)21-3/h6-7H,8H2,1-5H3,(H,16,19,24)
InChIKeyHYIWGGPFVDYBLK-UHFFFAOYSA-N
XLogP0.83
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethylcarbamothioyl]-3,4,5-trimethoxybenzamide
CID 2314305
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 916631
3,4,5-trimethoxy-N-(methylcarbamoyl)benzamide
CID 121012209
N-[[(3,4-dimethoxybenzoyl)amino]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 3523041
ethyl 3-[benzyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]propanoate
CID 43910798
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
methyl N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]carbamate
CID 108570777
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide
CID 7721812
4-chloro-3-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]benzoic acid
CID 28688493
methyl 2-[(4-hydroxy-3-methoxybenzoyl)-methylamino]acetate
CID 110465943

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate (CID 18823106) is methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate is COC(=O)CN(C)C(=S)NC(=O)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate?
The InChIKey is HYIWGGPFVDYBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-17(8-12(18)22-4)15(24)16-14(19)9-6-10(20-2)13(23-5)11(7-9)21-3/h6-7H,8H2,1-5H3,(H,16,19,24).
What are the key properties of methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate?
methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate has a molecular weight of 356.40 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate is sourced from PubChem (CID 18823106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).