(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione

C16H22ClN3S — CID 919922

IUPAC(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESC[C@H]1CC(C)(C)C[C@]2(C1)NC(=S)N(c1ccc(Cl)cc1)N2
InChIInChI=1S/C16H22ClN3S/c1-11-8-15(2,3)10-16(9-11)18-14(21)20(19-16)13-6-4-12(17)5-7-13/h4-7,11,19H,8-10H2,1-3H3,(H,18,21)/t11-,16+/m0/s1
InChIKeyXKRBPEGOFCCSIK-MEDUHNTESA-N
MW323.89 g/mol
LogP4.08
Rot. Bonds1

About (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione

(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione (PubChem CID 919922) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione.

Molecular Properties

Compound Name(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
PubChem CID919922
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione
SMILESC[C@H]1CC(C)(C)C[C@]2(C1)NC(=S)N(c1ccc(Cl)cc1)N2
InChIInChI=1S/C16H22ClN3S/c1-11-8-15(2,3)10-16(9-11)18-14(21)20(19-16)13-6-4-12(17)5-7-13/h4-7,11,19H,8-10H2,1-3H3,(H,18,21)/t11-,16+/m0/s1
InChIKeyXKRBPEGOFCCSIK-MEDUHNTESA-N
XLogP4.08
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.08
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 (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The IUPAC name of (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione (CID 919922) is (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione.
What is the SMILES notation for (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The canonical SMILES for (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione is C[C@H]1CC(C)(C)C[C@]2(C1)NC(=S)N(c1ccc(Cl)cc1)N2.
What is the InChIKey of (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
The InChIKey is XKRBPEGOFCCSIK-MEDUHNTESA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-11-8-15(2,3)10-16(9-11)18-14(21)20(19-16)13-6-4-12(17)5-7-13/h4-7,11,19H,8-10H2,1-3H3,(H,18,21)/t11-,16+/m0/s1.
What are the key properties of (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione?
(5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione has a molecular weight of 323.89 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S)-2-(4-chlorophenyl)-7,7,9-trimethyl-1,2,4-triazaspiro[4.5]decane-3-thione is sourced from PubChem (CID 919922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).