N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide

C17H19NO2S — CID 2731123

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide
SMILESCOc1ccc(CCNC(=S)c2ccccc2)cc1OC
InChIInChI=1S/C17H19NO2S/c1-19-15-9-8-13(12-16(15)20-2)10-11-18-17(21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,21)
InChIKeyXEFSFWHLWSTLNU-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.21
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide

N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide (PubChem CID 2731123) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide
PubChem CID2731123
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide
SMILESCOc1ccc(CCNC(=S)c2ccccc2)cc1OC
InChIInChI=1S/C17H19NO2S/c1-19-15-9-8-13(12-16(15)20-2)10-11-18-17(21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,21)
InChIKeyXEFSFWHLWSTLNU-UHFFFAOYSA-N
XLogP3.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6,7-Dimethoxy-1,2,3,4-Tetrahydroisoquinoline
CID 15623
Rubemamine
CID 1042026
N-Methylhomoveratrylamine
CID 77039
N-Acetyl-3,4-dimethoxyphenethylamine
CID 80465
6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 151186
4'-O-Methylnorbelladine
CID 253994
4-(3-(Benzylamino)butyl)-2-methoxyphenol
CID 562638
3,4-Dimethoxy-N-(phenylmethyl)benzeneacetamide
CID 2253267
Buflavine
CID 10016689
3,4-dimethoxy-N-methylphenethylamine hydrochloride
CID 197910
3-(3,4-Dimethoxyphenyl)-N-(2-(3,4-dimethoxyphenyl)ethyl)-2-propenamide
CID 1042025
Diphenethylamine, N-methyl-3,3',4,4'-tetramethoxy-, monohydrochloride
CID 6917841

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide (CID 2731123) is N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide is COc1ccc(CCNC(=S)c2ccccc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide?
The InChIKey is XEFSFWHLWSTLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-19-15-9-8-13(12-16(15)20-2)10-11-18-17(21)14-6-4-3-5-7-14/h3-9,12H,10-11H2,1-2H3,(H,18,21).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]benzenecarbothioamide is sourced from PubChem (CID 2731123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).