N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide

C19H19NO2S2 — CID 87817196

IUPACN-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide
SMILESCOc1ccc(CNC(=S)c2sc3ccccc3c2C)c(OC)c1
InChIInChI=1S/C19H19NO2S2/c1-12-15-6-4-5-7-17(15)24-18(12)19(23)20-11-13-8-9-14(21-2)10-16(13)22-3/h4-10H,11H2,1-3H3,(H,20,23)
InChIKeyNOCFTWWSMVJEBK-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.69
Rot. Bonds5

About N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide

N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide (PubChem CID 87817196) has the molecular formula C19H19NO2S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide.

Molecular Properties

Compound NameN-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide
PubChem CID87817196
Molecular FormulaC19H19NO2S2
Molecular Weight357.50 g/mol
Exact Mass357.09
IUPAC NameN-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide
SMILESCOc1ccc(CNC(=S)c2sc3ccccc3c2C)c(OC)c1
InChIInChI=1S/C19H19NO2S2/c1-12-15-6-4-5-7-17(15)24-18(12)19(23)20-11-13-8-9-14(21-2)10-16(13)22-3/h4-10H,11H2,1-3H3,(H,20,23)
InChIKeyNOCFTWWSMVJEBK-UHFFFAOYSA-N
XLogP4.69
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 23654864
N-[(2,4-dimethoxyphenyl)methyl]-3,4,5-trimethoxybenzenecarbothioamide
CID 87720762
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 23654372
[2-[(2,4-dimethoxyphenyl)methylamino]phenyl]methanol
CID 43743131
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 23654865
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 31115481
2-[[(2,4-dimethoxyphenyl)methylamino]methyl]phenol
CID 62732592
(2,4-dimethoxyphenyl)methylurea
CID 53362457
N-[(2,4-dimethoxyphenyl)methyl]-2-(methylamino)acetamide
CID 55190564
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
1-(2,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 39370180
3-(1,3-benzothiazol-2-yl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 71897978

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide?
The IUPAC name of N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide (CID 87817196) is N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide.
What is the SMILES notation for N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide?
The canonical SMILES for N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide is COc1ccc(CNC(=S)c2sc3ccccc3c2C)c(OC)c1.
What is the InChIKey of N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide?
The InChIKey is NOCFTWWSMVJEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO2S2/c1-12-15-6-4-5-7-17(15)24-18(12)19(23)20-11-13-8-9-14(21-2)10-16(13)22-3/h4-10H,11H2,1-3H3,(H,20,23).
What are the key properties of N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide?
N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide has a molecular weight of 357.50 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-benzothiophene-2-carbothioamide is sourced from PubChem (CID 87817196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).