(1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide

C15H25N3OS — CID 905515

IUPAC(1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
SMILESCC1=NN(C(=S)NC(C)(C)C)[C@@]2(O)C[C@@H]3[C@H]([C@@H]12)C3(C)C
InChIInChI=1S/C15H25N3OS/c1-8-10-11-9(14(11,5)6)7-15(10,19)18(17-8)12(20)16-13(2,3)4/h9-11,19H,7H2,1-6H3,(H,16,20)/t9-,10-,11-,15-/m1/s1
InChIKeyQPDGQNVFDCDOBR-UYUMYWFVSA-N
MW295.45 g/mol
LogP2.33
Rot. Bonds

About (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide

(1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide (PubChem CID 905515) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide.

Molecular Properties

Compound Name(1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
PubChem CID905515
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name(1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide
SMILESCC1=NN(C(=S)NC(C)(C)C)[C@@]2(O)C[C@@H]3[C@H]([C@@H]12)C3(C)C
InChIInChI=1S/C15H25N3OS/c1-8-10-11-9(14(11,5)6)7-15(10,19)18(17-8)12(20)16-13(2,3)4/h9-11,19H,7H2,1-6H3,(H,16,20)/t9-,10-,11-,15-/m1/s1
InChIKeyQPDGQNVFDCDOBR-UYUMYWFVSA-N
XLogP2.33
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
The IUPAC name of (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide (CID 905515) is (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide.
What is the SMILES notation for (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
The canonical SMILES for (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide is CC1=NN(C(=S)NC(C)(C)C)[C@@]2(O)C[C@@H]3[C@H]([C@@H]12)C3(C)C.
What is the InChIKey of (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
The InChIKey is QPDGQNVFDCDOBR-UYUMYWFVSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-8-10-11-9(14(11,5)6)7-15(10,19)18(17-8)12(20)16-13(2,3)4/h9-11,19H,7H2,1-6H3,(H,16,20)/t9-,10-,11-,15-/m1/s1.
What are the key properties of (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide?
(1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide has a molecular weight of 295.45 g/mol, XLogP of 2.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6R)-N-tert-butyl-6-hydroxy-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]non-8-ene-7-carbothioamide is sourced from PubChem (CID 905515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).