3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide

C15H20N2O4S — CID 916631

IUPAC3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCOc1cc(C(=O)NC(=S)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C15H20N2O4S/c1-19-11-8-10(9-12(20-2)13(11)21-3)14(18)16-15(22)17-6-4-5-7-17/h8-9H,4-7H2,1-3H3,(H,16,18,22)
InChIKeyHLNOVBCYTCEULY-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.82
Rot. Bonds4

About 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide

3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 916631) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID916631
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide
SMILESCOc1cc(C(=O)NC(=S)N2CCCC2)cc(OC)c1OC
InChIInChI=1S/C15H20N2O4S/c1-19-11-8-10(9-12(20-2)13(11)21-3)14(18)16-15(22)17-6-4-5-7-17/h8-9H,4-7H2,1-3H3,(H,16,18,22)
InChIKeyHLNOVBCYTCEULY-UHFFFAOYSA-N
XLogP1.82
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethylpiperazin-4-ium-1-carbothioyl)-3,4,5-trimethoxybenzamide
CID 7721812
pyrrolidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
CID 969955
3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
CID 4633502
3,4,5-trimethoxy-N-(1-oxo-1-piperidin-1-ylpropan-2-yl)benzamide
CID 42702287
4-methoxy-3-nitro-N-(piperidine-1-carbothioyl)benzamide
CID 2901469
methyl 3-(pyrrolidine-1-carbothioylcarbamoyl)benzoate
CID 17175572
3,4,5-trimethoxy-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5175821
N-(carbamoylcarbamothioyl)-3,4,5-trimethoxybenzamide
CID 2796467
3,4,5-trimethoxy-N-(methylcarbamoyl)benzamide
CID 121012209
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3,4,5-trimethoxybenzamide
CID 108549277
N-[2-(azepane-1-carbonyl)phenyl]-3,4,5-trimethoxybenzamide
CID 4937859
methyl 2-[methyl-[(3,4,5-trimethoxybenzoyl)carbamothioyl]amino]acetate
CID 18823106

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide (CID 916631) is 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide is COc1cc(C(=O)NC(=S)N2CCCC2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is HLNOVBCYTCEULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-19-11-8-10(9-12(20-2)13(11)21-3)14(18)16-15(22)17-6-4-5-7-17/h8-9H,4-7H2,1-3H3,(H,16,18,22).
What are the key properties of 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide?
3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 324.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 916631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).