4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione

C27H34N4S — CID 135442869

IUPAC4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione
SMILESS=C1N/C(=N\C2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1
InChIInChI=1S/C27H34N4S/c32-26-29-25(28-23-12-6-2-7-13-23)27(31(26)24-14-8-3-9-15-24)17-20-30(21-18-27)19-16-22-10-4-1-5-11-22/h1,3-5,8-11,14-15,23H,2,6-7,12-13,16-21H2,(H,28,29,32)
InChIKeyBSWCLUDWLBBJFT-UHFFFAOYSA-N
MW446.66 g/mol
LogP5.19
Rot. Bonds5

About 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione

4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione (PubChem CID 135442869) has the molecular formula C27H34N4S and a molecular weight of 446.66 g/mol. Its IUPAC name is 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione.

Molecular Properties

Compound Name4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione
PubChem CID135442869
Molecular FormulaC27H34N4S
Molecular Weight446.66 g/mol
Exact Mass446.25
IUPAC Name4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione
SMILESS=C1N/C(=N\C2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1
InChIInChI=1S/C27H34N4S/c32-26-29-25(28-23-12-6-2-7-13-23)27(31(26)24-14-8-3-9-15-24)17-20-30(21-18-27)19-16-22-10-4-1-5-11-22/h1,3-5,8-11,14-15,23H,2,6-7,12-13,16-21H2,(H,28,29,32)
InChIKeyBSWCLUDWLBBJFT-UHFFFAOYSA-N
XLogP5.19
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione with MolForge

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Launch Full Analysis

Related Compounds

4-cyclohexylimino-8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135409198
4-cyclohexylimino-8-(3-methylbutyl)-1-pyridin-3-yl-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298793
4-cyclohexylimino-1-(3-fluorophenyl)-8-[(3-nitrosophenyl)methyl]-1,3,8-triazaspiro[4.5]decan-2-one
CID 136592841
(1S,3R)-7-(2-phenylethyl)-7-azaspiro[3.5]nonane-1,3-diol
CID 72916080
4-cyclohexylimino-8-(cyclopropylmethyl)-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-2-one
CID 137298758
9-benzyl-4-cyclopentylimino-1-(3-methoxyphenyl)-1,3,9-triazaspiro[4.5]decan-2-one
CID 137298907
8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 171924651
4-methyl-1-(2-phenylethyl)azepan-4-ol
CID 107408153
2-cyclohexylimino-3,5,14-triazatetracyclo[12.2.2.26,9.01,5]icosa-6(20),7,9(19)-trien-4-one
CID 135871019
1-cyclopropylsulfonyl-4-(2-phenylethyl)-1,4-diazepane
CID 154853744
4-phenyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decan-1-one
CID 155872026
(5R,7S)-8-benzyl-1-cyclohexyl-4-cyclohexylimino-7-methyl-1,3,8-triazaspiro[4.5]decan-2-one
CID 135416312

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione?
The IUPAC name of 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione (CID 135442869) is 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione.
What is the SMILES notation for 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione?
The canonical SMILES for 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione is S=C1N/C(=N\C2CCCCC2)C2(CCN(CCc3ccccc3)CC2)N1c1ccccc1.
What is the InChIKey of 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione?
The InChIKey is BSWCLUDWLBBJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4S/c32-26-29-25(28-23-12-6-2-7-13-23)27(31(26)24-14-8-3-9-15-24)17-20-30(21-18-27)19-16-22-10-4-1-5-11-22/h1,3-5,8-11,14-15,23H,2,6-7,12-13,16-21H2,(H,28,29,32).
What are the key properties of 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione?
4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione has a molecular weight of 446.66 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexylimino-1-phenyl-8-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2-thione is sourced from PubChem (CID 135442869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).