2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C22H24F2N4OS — CID 11532064

IUPAC2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCN1C(=O)C(Cc2ccccc2)NC12CCN(C(=S)Nc1cc(F)ccc1F)CC2
InChIInChI=1S/C22H24F2N4OS/c1-27-20(29)19(13-15-5-3-2-4-6-15)26-22(27)9-11-28(12-10-22)21(30)25-18-14-16(23)7-8-17(18)24/h2-8,14,19,26H,9-13H2,1H3,(H,25,30)
InChIKeyBGWZMHRKWHLWQF-UHFFFAOYSA-N
MW430.52 g/mol
LogP3.13
Rot. Bonds3

About 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 11532064) has the molecular formula C22H24F2N4OS and a molecular weight of 430.52 g/mol. Its IUPAC name is 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID11532064
Molecular FormulaC22H24F2N4OS
Molecular Weight430.52 g/mol
Exact Mass430.16
IUPAC Name2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCN1C(=O)C(Cc2ccccc2)NC12CCN(C(=S)Nc1cc(F)ccc1F)CC2
InChIInChI=1S/C22H24F2N4OS/c1-27-20(29)19(13-15-5-3-2-4-6-15)26-22(27)9-11-28(12-10-22)21(30)25-18-14-16(23)7-8-17(18)24/h2-8,14,19,26H,9-13H2,1H3,(H,25,30)
InChIKeyBGWZMHRKWHLWQF-UHFFFAOYSA-N
XLogP3.13
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 83273986
ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate
CID 11553795
2-benzyl-8-[2-(4-methoxyphenyl)acetyl]-4-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67164883
2-benzyl-4-methyl-8-pent-4-enoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 11717107
(2S)-2-benzyl-8-(4-chlorobenzoyl)-4-[(4-fluorophenyl)methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165898
(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146539
2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 51070876
(2R)-2,4-dibenzyl-N-(3-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxamide
CID 93145796
(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decan-8-yl)sulfanyl N-[(4-chlorophenyl)methyl]carbamate
CID 87613174
4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 87594968
(2S)-2-benzyl-4-[(4-fluorophenyl)methyl]-8-(4-methylbenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93143579
(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147598

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 11532064) is 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CN1C(=O)C(Cc2ccccc2)NC12CCN(C(=S)Nc1cc(F)ccc1F)CC2.
What is the InChIKey of 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is BGWZMHRKWHLWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4OS/c1-27-20(29)19(13-15-5-3-2-4-6-15)26-22(27)9-11-28(12-10-22)21(30)25-18-14-16(23)7-8-17(18)24/h2-8,14,19,26H,9-13H2,1H3,(H,25,30).
What are the key properties of 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 430.52 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 11532064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).