N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide

C19H23NO5S — CID 87720762

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide
SMILESCOc1ccc(CNC(=S)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C19H23NO5S/c1-21-14-7-6-12(15(10-14)22-2)11-20-19(26)13-8-16(23-3)18(25-5)17(9-13)24-4/h6-10H,11H2,1-5H3,(H,20,26)
InChIKeyXQUUUMZBOKTRCS-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.19
Rot. Bonds8

About N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide

N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide (PubChem CID 87720762) has the molecular formula C19H23NO5S and a molecular weight of 377.46 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide
PubChem CID87720762
Molecular FormulaC19H23NO5S
Molecular Weight377.46 g/mol
Exact Mass377.13
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide
SMILESCOc1ccc(CNC(=S)c2cc(OC)c(OC)c(OC)c2)c(OC)c1
InChIInChI=1S/C19H23NO5S/c1-21-14-7-6-12(15(10-14)22-2)11-20-19(26)13-8-16(23-3)18(25-5)17(9-13)24-4/h6-10H,11H2,1-5H3,(H,20,26)
InChIKeyXQUUUMZBOKTRCS-UHFFFAOYSA-N
XLogP3.19
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide
CID 87817196
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564
N-[(2,4-dimethoxyphenyl)methyl]-2-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]acetamide
CID 46295159
1-[(2,4-dimethoxyphenyl)methyl]-3-ethylurea
CID 47277960
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
N-[(2,4-dimethoxyphenyl)methyl]-2-(4-iodophenoxy)acetamide
CID 55577746
N-[(2,4-dimethoxyphenyl)methyl]-5-oxohexanamide
CID 71443665
5-[(2,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 63363165
4-tert-butyl-N-[(2,4-dimethoxyphenyl)methyl]benzamide
CID 71822536
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
1-carbamothioyl-N-[(2,4-dimethoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 80590384

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide (CID 87720762) is N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide is COc1ccc(CNC(=S)c2cc(OC)c(OC)c(OC)c2)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide?
The InChIKey is XQUUUMZBOKTRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5S/c1-21-14-7-6-12(15(10-14)22-2)11-20-19(26)13-8-16(23-3)18(25-5)17(9-13)24-4/h6-10H,11H2,1-5H3,(H,20,26).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide?
N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide has a molecular weight of 377.46 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide is sourced from PubChem (CID 87720762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).