(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide

C17H28N2OS — CID 769521

IUPAC(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
SMILESCC(C)(C)NC(=S)NC(=O)C12CCC3C[C@H](C[C@H](C3)C1)C2
InChIInChI=1S/C17H28N2OS/c1-16(2,3)19-15(21)18-14(20)17-5-4-11-6-12(9-17)8-13(7-11)10-17/h11-13H,4-10H2,1-3H3,(H2,18,19,20,21)/t11?,12-,13+,17?
InChIKeyGSJKSAXRWCGEOK-GIIQZNHOSA-N
MW308.49 g/mol
LogP3.38
Rot. Bonds1

About (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide

(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide (PubChem CID 769521) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide.

Molecular Properties

Compound Name(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
PubChem CID769521
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide
SMILESCC(C)(C)NC(=S)NC(=O)C12CCC3C[C@H](C[C@H](C3)C1)C2
InChIInChI=1S/C17H28N2OS/c1-16(2,3)19-15(21)18-14(20)17-5-4-11-6-12(9-17)8-13(7-11)10-17/h11-13H,4-10H2,1-3H3,(H2,18,19,20,21)/t11?,12-,13+,17?
InChIKeyGSJKSAXRWCGEOK-GIIQZNHOSA-N
XLogP3.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide?
The IUPAC name of (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide (CID 769521) is (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide.
What is the SMILES notation for (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide?
The canonical SMILES for (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide is CC(C)(C)NC(=S)NC(=O)C12CCC3C[C@H](C[C@H](C3)C1)C2.
What is the InChIKey of (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide?
The InChIKey is GSJKSAXRWCGEOK-GIIQZNHOSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-16(2,3)19-15(21)18-14(20)17-5-4-11-6-12(9-17)8-13(7-11)10-17/h11-13H,4-10H2,1-3H3,(H2,18,19,20,21)/t11?,12-,13+,17?.
What are the key properties of (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide?
(1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide has a molecular weight of 308.49 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-N-(tert-butylcarbamothioyl)tricyclo[4.3.1.13,8]undecane-3-carboxamide is sourced from PubChem (CID 769521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).