(3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide

C18H29NS — CID 23308531

IUPAC(3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide
SMILESS=C(NC1CCCCC1)C12CC3C[C@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C18H29NS/c20-17(19-16-4-2-1-3-5-16)18-10-13-6-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2,(H,19,20)/t13-,14-,15?,18?/m0/s1
InChIKeyJQSUTUNRDAWLFO-KZGGZSBBSA-N
MW291.50 g/mol
LogP4.84
Rot. Bonds2

About (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide

(3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide (PubChem CID 23308531) has the molecular formula C18H29NS and a molecular weight of 291.50 g/mol. Its IUPAC name is (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide.

Molecular Properties

Compound Name(3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide
PubChem CID23308531
Molecular FormulaC18H29NS
Molecular Weight291.50 g/mol
Exact Mass291.20
IUPAC Name(3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide
SMILESS=C(NC1CCCCC1)C12CC3C[C@H](CC[C@@H](C3)C1)C2
InChIInChI=1S/C18H29NS/c20-17(19-16-4-2-1-3-5-16)18-10-13-6-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2,(H,19,20)/t13-,14-,15?,18?/m0/s1
InChIKeyJQSUTUNRDAWLFO-KZGGZSBBSA-N
XLogP4.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide?
The IUPAC name of (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide (CID 23308531) is (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide.
What is the SMILES notation for (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide?
The canonical SMILES for (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide is S=C(NC1CCCCC1)C12CC3C[C@H](CC[C@@H](C3)C1)C2.
What is the InChIKey of (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide?
The InChIKey is JQSUTUNRDAWLFO-KZGGZSBBSA-N. The full InChI is InChI=1S/C18H29NS/c20-17(19-16-4-2-1-3-5-16)18-10-13-6-7-14(11-18)9-15(8-13)12-18/h13-16H,1-12H2,(H,19,20)/t13-,14-,15?,18?/m0/s1.
What are the key properties of (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide?
(3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide has a molecular weight of 291.50 g/mol, XLogP of 4.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-cyclohexyltricyclo[4.3.1.13,8]undecane-1-carbothioamide is sourced from PubChem (CID 23308531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).