4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide

C25H32N2O2S3 — CID 142281085

IUPAC4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CSC(=S)SCc2ccc(C(=O)N(CC)CC)cc2)cc1
InChIInChI=1S/C25H32N2O2S3/c1-5-26(6-2)23(28)21-13-9-19(10-14-21)17-31-25(30)32-18-20-11-15-22(16-12-20)24(29)27(7-3)8-4/h9-16H,5-8,17-18H2,1-4H3
InChIKeyUYUDWYRKQCOYKL-UHFFFAOYSA-N
MW488.74 g/mol
LogP6.10
Rot. Bonds10

About 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide

4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide (PubChem CID 142281085) has the molecular formula C25H32N2O2S3 and a molecular weight of 488.74 g/mol. Its IUPAC name is 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide.

Molecular Properties

Compound Name4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
PubChem CID142281085
Molecular FormulaC25H32N2O2S3
Molecular Weight488.74 g/mol
Exact Mass488.16
IUPAC Name4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccc(CSC(=S)SCc2ccc(C(=O)N(CC)CC)cc2)cc1
InChIInChI=1S/C25H32N2O2S3/c1-5-26(6-2)23(28)21-13-9-19(10-14-21)17-31-25(30)32-18-20-11-15-22(16-12-20)24(29)27(7-3)8-4/h9-16H,5-8,17-18H2,1-4H3
InChIKeyUYUDWYRKQCOYKL-UHFFFAOYSA-N
XLogP6.10
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[[4-[ethyl(2-hydroxyethyl)carbamoyl]phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N-(2-hydroxyethyl)benzamide
CID 101374122
N,N-diethyl-4-(methylsulfanylmethyl)benzamide
CID 60635900
4-butyl-N,N-diethylbenzamide
CID 60675001
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026
4-(cyanomethyl)-N,N-diethylbenzamide
CID 82179217
N,N-diethyl-4-methylsulfanylbenzamide;ethane
CID 145226293
(2,5-dioxopyrrolidin-1-yl) 4-(diethylcarbamothioylsulfanylmethyl)benzoate
CID 100985282
4-(diethylamino)-N,N-diethylbenzamide
CID 17310828
[4-(hydroxymethyl)phenyl]methyl N,N-diethylcarbamodithioate
CID 110005187
[4-(diethylcarbamoyl)phenyl]-trimethylazanium
CID 122214787
tert-butyl 4-[2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methylsulfanylcarbothioylsulfanyl]ethylsulfanylcarbothioylsulfanylmethyl]benzoate
CID 102343956
4-carbamothioyl-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55009098

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide?
The IUPAC name of 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide (CID 142281085) is 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide.
What is the SMILES notation for 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide?
The canonical SMILES for 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccc(CSC(=S)SCc2ccc(C(=O)N(CC)CC)cc2)cc1.
What is the InChIKey of 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide?
The InChIKey is UYUDWYRKQCOYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O2S3/c1-5-26(6-2)23(28)21-13-9-19(10-14-21)17-31-25(30)32-18-20-11-15-22(16-12-20)24(29)27(7-3)8-4/h9-16H,5-8,17-18H2,1-4H3.
What are the key properties of 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide?
4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide has a molecular weight of 488.74 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylcarbamoyl)phenyl]methylsulfanylcarbothioylsulfanylmethyl]-N,N-diethylbenzamide is sourced from PubChem (CID 142281085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).