2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide

C27H55NS — CID 167288369

IUPAC2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide
SMILESCCCCCCCCC(CCC)C(C)(C)C(C)(C)NC(=S)C(C)(C)C(C)C(C)C
InChIInChI=1S/C27H55NS/c1-12-14-15-16-17-18-20-23(19-13-2)26(8,9)27(10,11)28-24(29)25(6,7)22(5)21(3)4/h21-23H,12-20H2,1-11H3,(H,28,29)
InChIKeyYDYCIJIPWGFDFM-UHFFFAOYSA-N
MW425.81 g/mol
LogP9.19
Rot. Bonds15

About 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide

2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide (PubChem CID 167288369) has the molecular formula C27H55NS and a molecular weight of 425.81 g/mol. Its IUPAC name is 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide.

Molecular Properties

Compound Name2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide
PubChem CID167288369
Molecular FormulaC27H55NS
Molecular Weight425.81 g/mol
Exact Mass425.41
IUPAC Name2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide
SMILESCCCCCCCCC(CCC)C(C)(C)C(C)(C)NC(=S)C(C)(C)C(C)C(C)C
InChIInChI=1S/C27H55NS/c1-12-14-15-16-17-18-20-23(19-13-2)26(8,9)27(10,11)28-24(29)25(6,7)22(5)21(3)4/h21-23H,12-20H2,1-11H3,(H,28,29)
InChIKeyYDYCIJIPWGFDFM-UHFFFAOYSA-N
XLogP9.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.81
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide?
The IUPAC name of 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide (CID 167288369) is 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide.
What is the SMILES notation for 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide?
The canonical SMILES for 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide is CCCCCCCCC(CCC)C(C)(C)C(C)(C)NC(=S)C(C)(C)C(C)C(C)C.
What is the InChIKey of 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide?
The InChIKey is YDYCIJIPWGFDFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NS/c1-12-14-15-16-17-18-20-23(19-13-2)26(8,9)27(10,11)28-24(29)25(6,7)22(5)21(3)4/h21-23H,12-20H2,1-11H3,(H,28,29).
What are the key properties of 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide?
2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide has a molecular weight of 425.81 g/mol, XLogP of 9.19, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4-tetramethyl-N-(2,3,3-trimethyl-4-propyldodecan-2-yl)pentanethioamide is sourced from PubChem (CID 167288369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).