methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate

C12H16N2O4S — CID 146026326

IUPACmethyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate
SMILES[H]/N=C(/NC(=O)c1cc(OC)c(OC)c(OC)c1)SC
InChIInChI=1S/C12H16N2O4S/c1-16-8-5-7(11(15)14-12(13)19-4)6-9(17-2)10(8)18-3/h5-6H,1-4H3,(H2,13,14,15)
InChIKeyVBTHLFZBCZZNPU-UHFFFAOYSA-N
MW284.34 g/mol
LogP1.74
Rot. Bonds4

About methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate

methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate (PubChem CID 146026326) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate.

Molecular Properties

Compound Namemethyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate
PubChem CID146026326
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Namemethyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate
SMILES[H]/N=C(/NC(=O)c1cc(OC)c(OC)c(OC)c1)SC
InChIInChI=1S/C12H16N2O4S/c1-16-8-5-7(11(15)14-12(13)19-4)6-9(17-2)10(8)18-3/h5-6H,1-4H3,(H2,13,14,15)
InChIKeyVBTHLFZBCZZNPU-UHFFFAOYSA-N
XLogP1.74
TPSA80.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,4,5-trimethoxy-N-(methylcarbamoyl)benzamide
CID 121012209
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
CID 916631
N'-acetyl-3,4,5-trimethoxybenzohydrazide
CID 913637
N-ethenyl-3,4,5-trimethoxybenzamide
CID 102575963
N-cyclooctyl-3,4,5-trimethoxybenzamide
CID 679003
3,4,5-trimethoxy-N-[(2S)-3-methylbutan-2-yl]benzamide
CID 92527695
N-[(1-hydroxycyclobutyl)methyl]-3,4,5-trimethoxybenzamide
CID 115643433
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
methyl 4-[2-oxo-2-(3,4,5-trimethoxyphenyl)acetyl]benzoate
CID 170457460

Frequently Asked Questions

What is the IUPAC name of methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate?
The IUPAC name of methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate (CID 146026326) is methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate.
What is the SMILES notation for methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate?
The canonical SMILES for methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate is [H]/N=C(/NC(=O)c1cc(OC)c(OC)c(OC)c1)SC.
What is the InChIKey of methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate?
The InChIKey is VBTHLFZBCZZNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-16-8-5-7(11(15)14-12(13)19-4)6-9(17-2)10(8)18-3/h5-6H,1-4H3,(H2,13,14,15).
What are the key properties of methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate?
methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate has a molecular weight of 284.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3,4,5-trimethoxybenzoyl)carbamimidothioate is sourced from PubChem (CID 146026326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).