S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate

C24H29NO2S — CID 146390839

IUPACS-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
SMILESCCCCCc1ccc(-c2cc3ccc(SC(=O)N(C)C)cc3o2)c(CC)c1
InChIInChI=1S/C24H29NO2S/c1-5-7-8-9-17-10-13-21(18(6-2)14-17)23-15-19-11-12-20(16-22(19)27-23)28-24(26)25(3)4/h10-16H,5-9H2,1-4H3
InChIKeyGIEKWWINGXXBGR-UHFFFAOYSA-N
MW395.57 g/mol
LogP7.17
Rot. Bonds7

About S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate

S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate (PubChem CID 146390839) has the molecular formula C24H29NO2S and a molecular weight of 395.57 g/mol. Its IUPAC name is S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
PubChem CID146390839
Molecular FormulaC24H29NO2S
Molecular Weight395.57 g/mol
Exact Mass395.19
IUPAC NameS-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
SMILESCCCCCc1ccc(-c2cc3ccc(SC(=O)N(C)C)cc3o2)c(CC)c1
InChIInChI=1S/C24H29NO2S/c1-5-7-8-9-17-10-13-21(18(6-2)14-17)23-15-19-11-12-20(16-22(19)27-23)28-24(26)25(3)4/h10-16H,5-9H2,1-4H3
InChIKeyGIEKWWINGXXBGR-UHFFFAOYSA-N
XLogP7.17
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-ethyl-4-pentylphenyl)-6-methylsulfanyl-1-benzofuran
CID 155265744
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390704
S-[[2-(4-bromo-2-methylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate
CID 157185036
3-(2-ethyl-4-pentylphenyl)-7-sulfanylchromen-2-one
CID 126606369
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
[8-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,5-dihydroxyoctyl] 4,4-dimethyl-2-propan-2-ylpentanoate
CID 155238766
[3,3,3-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]propyl] 2-methylprop-2-enoate
CID 146390672
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]-2-methylbutyl] prop-2-enoate
CID 146390995
[4,4,4-trifluoro-2-[[2-[4-pentyl-2-(trifluoromethyl)phenyl]-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2,3-dimethylbutanoate
CID 146391460
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] prop-2-enoate
CID 146390909
[4,4,4-trifluoro-2-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]sulfanylmethyl]butyl] 2-methylprop-2-enoate
CID 146390920

Frequently Asked Questions

What is the IUPAC name of S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate (CID 146390839) is S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate is CCCCCc1ccc(-c2cc3ccc(SC(=O)N(C)C)cc3o2)c(CC)c1.
What is the InChIKey of S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate?
The InChIKey is GIEKWWINGXXBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2S/c1-5-7-8-9-17-10-13-21(18(6-2)14-17)23-15-19-11-12-20(16-22(19)27-23)28-24(26)25(3)4/h10-16H,5-9H2,1-4H3.
What are the key properties of S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate?
S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate has a molecular weight of 395.57 g/mol, XLogP of 7.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 146390839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).