O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate

C28H45NOS — CID 123851685

IUPACO-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=S)NC1CC2CCC1C2
InChIInChI=1S/C28H45NOS/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-30-28(31)29-27-20-25-15-16-26(27)19-25/h9,11,13,17,25-27H,6-8,10,12,14-16,18-20H2,1-5H3,(H,29,31)
InChIKeyRDBYCEZRRKTVSA-UHFFFAOYSA-N
MW443.74 g/mol
LogP8.21
Rot. Bonds12

About O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate

O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate (PubChem CID 123851685) has the molecular formula C28H45NOS and a molecular weight of 443.74 g/mol. Its IUPAC name is O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate.

Molecular Properties

Compound NameO-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate
PubChem CID123851685
Molecular FormulaC28H45NOS
Molecular Weight443.74 g/mol
Exact Mass443.32
IUPAC NameO-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate
SMILESCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=S)NC1CC2CCC1C2
InChIInChI=1S/C28H45NOS/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-30-28(31)29-27-20-25-15-16-26(27)19-25/h9,11,13,17,25-27H,6-8,10,12,14-16,18-20H2,1-5H3,(H,29,31)
InChIKeyRDBYCEZRRKTVSA-UHFFFAOYSA-N
XLogP8.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.74
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] N-cyclopropylcarbamothioate
CID 71735111
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] butanethioate
CID 149184814
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclobutanecarboxylate
CID 137492389
[(2Z)-3,7-dimethylocta-2,6-dienyl] cyclopropanecarboxylate
CID 137492081
3,7-dimethylocta-2,6-dienyl cyclohexanecarboxylate
CID 54106608
3,7,11-trimethyldodeca-2,6,10-trienyl N-(1-adamantyl)carbamate
CID 78164768
N-(2-adamantyl)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]acetamide
CID 90676160
(4E)-N-(2-adamantyl)-5,9-dimethyldeca-4,8-dienamide
CID 102358163
O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] hexanethioate
CID 146803287
O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 4-methoxybutanethioate
CID 147748986
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2Z)-3,7-dimethylocta-2,6-dienyl] (Z)-2-methylbut-2-enoate
CID 38988903

Frequently Asked Questions

What is the IUPAC name of O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate?
The IUPAC name of O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate (CID 123851685) is O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate.
What is the SMILES notation for O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate?
The canonical SMILES for O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=S)NC1CC2CCC1C2.
What is the InChIKey of O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate?
The InChIKey is RDBYCEZRRKTVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NOS/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-30-28(31)29-27-20-25-15-16-26(27)19-25/h9,11,13,17,25-27H,6-8,10,12,14-16,18-20H2,1-5H3,(H,29,31).
What are the key properties of O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate?
O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate has a molecular weight of 443.74 g/mol, XLogP of 8.21, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl) N-(2-bicyclo[2.2.1]heptanyl)carbamothioate is sourced from PubChem (CID 123851685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).