N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide

C30H44I3NO3S3 — CID 174110889

IUPACN-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide
SMILESCCCCCCCCCCCCSC(=S)SC(CC(C)(C)C)C(=O)Nc1c(I)c(C(C)=O)c(I)c(C(C)=O)c1I
InChIInChI=1S/C30H44I3NO3S3/c1-7-8-9-10-11-12-13-14-15-16-17-39-29(38)40-21(18-30(4,5)6)28(37)34-27-25(32)22(19(2)35)24(31)23(20(3)36)26(27)33/h21H,7-18H2,1-6H3,(H,34,37)
InChIKeyYYBOSYNODCNLSL-UHFFFAOYSA-N
MW943.60 g/mol
LogP11.32
Rot. Bonds17

About N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide

N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide (PubChem CID 174110889) has the molecular formula C30H44I3NO3S3 and a molecular weight of 943.60 g/mol. Its IUPAC name is N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide.

Molecular Properties

Compound NameN-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide
PubChem CID174110889
Molecular FormulaC30H44I3NO3S3
Molecular Weight943.60 g/mol
Exact Mass942.96
IUPAC NameN-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide
SMILESCCCCCCCCCCCCSC(=S)SC(CC(C)(C)C)C(=O)Nc1c(I)c(C(C)=O)c(I)c(C(C)=O)c1I
InChIInChI=1S/C30H44I3NO3S3/c1-7-8-9-10-11-12-13-14-15-16-17-39-29(38)40-21(18-30(4,5)6)28(37)34-27-25(32)22(19(2)35)24(31)23(20(3)36)26(27)33/h21H,7-18H2,1-6H3,(H,34,37)
InChIKeyYYBOSYNODCNLSL-UHFFFAOYSA-N
XLogP11.32
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.60
LogP ≤ 511.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide with MolForge

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Related Compounds

4-(2-aminoethylcarbamoyl)-6-dodecylsulfanylcarbothioylsulfanyl-2,2,3-trimethylheptanoic acid
CID 166977644
S-heptadecyl ethanethioate
CID 540884
N-[5-[(2-azidoacetyl)amino]pentyl]-2-dodecylsulfanylcarbothioylsulfanylbutanamide
CID 166038658
methyl 4-butylsulfanylcarbothioylsulfanyl-2-methyl-5-oxo-5-(propan-2-ylamino)pentanoate
CID 118531797
propyl 2-dodecylsulfanylcarbothioylsulfanyl-2-methylpropanoate
CID 121242326
hexadecyl 2-acetyl-3-oxobutanedithioate
CID 174620875
dodecylsulfanyl(2-methylhept-5-en-2-ylsulfanyl)methanethione
CID 174052854
2-[[3-carboxy-2-(dodecylsulfanylcarbothioylsulfanylmethyl)-3-methylbutanoyl]amino]ethylazanium
CID 153304881
4-cyano-4-dodecylsulfanylcarbothioylsulfanylpentanoic acid
CID 158249922
4-cyano-4-octadecylsulfanylcarbothioylsulfanylpentanoic acid
CID 134500682
S-hexyl 2,2,2-trifluoroethanethioate
CID 15212559
pentyl ethanedithioate
CID 157162445

Frequently Asked Questions

What is the IUPAC name of N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide?
The IUPAC name of N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide (CID 174110889) is N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide.
What is the SMILES notation for N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide?
The canonical SMILES for N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide is CCCCCCCCCCCCSC(=S)SC(CC(C)(C)C)C(=O)Nc1c(I)c(C(C)=O)c(I)c(C(C)=O)c1I.
What is the InChIKey of N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide?
The InChIKey is YYBOSYNODCNLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44I3NO3S3/c1-7-8-9-10-11-12-13-14-15-16-17-39-29(38)40-21(18-30(4,5)6)28(37)34-27-25(32)22(19(2)35)24(31)23(20(3)36)26(27)33/h21H,7-18H2,1-6H3,(H,34,37).
What are the key properties of N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide?
N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide has a molecular weight of 943.60 g/mol, XLogP of 11.32, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-diacetyl-2,4,6-triiodophenyl)-2-dodecylsulfanylcarbothioylsulfanyl-4,4-dimethylpentanamide is sourced from PubChem (CID 174110889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).