(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C24H38N4OS — CID 93147609

IUPAC(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC[C@H](C)CN1C(=O)[C@@H](CC(C)C)NC12CCN(C(=S)Nc1cccc(C)c1)CC2
InChIInChI=1S/C24H38N4OS/c1-6-18(4)16-28-22(29)21(14-17(2)3)26-24(28)10-12-27(13-11-24)23(30)25-20-9-7-8-19(5)15-20/h7-9,15,17-18,21,26H,6,10-14,16H2,1-5H3,(H,25,30)/t18-,21+/m0/s1
InChIKeySVAQYOLEMLLBOS-GHTZIAJQSA-N
MW430.66 g/mol
LogP4.38
Rot. Bonds6

About (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93147609) has the molecular formula C24H38N4OS and a molecular weight of 430.66 g/mol. Its IUPAC name is (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93147609
Molecular FormulaC24H38N4OS
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Name(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC[C@H](C)CN1C(=O)[C@@H](CC(C)C)NC12CCN(C(=S)Nc1cccc(C)c1)CC2
InChIInChI=1S/C24H38N4OS/c1-6-18(4)16-28-22(29)21(14-17(2)3)26-24(28)10-12-27(13-11-24)23(30)25-20-9-7-8-19(5)15-20/h7-9,15,17-18,21,26H,6,10-14,16H2,1-5H3,(H,25,30)/t18-,21+/m0/s1
InChIKeySVAQYOLEMLLBOS-GHTZIAJQSA-N
XLogP4.38
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.66
LogP ≤ 54.38
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

(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146539
(2R)-2-[(2S)-butan-2-yl]-4-(3-methoxypropyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146137
4-methyl-N-(3-methylphenyl)-2-(2-methylsulfanylethyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 87594968
8-(furan-2-carbonyl)-4-(2-methylbutyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 42824576
(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478838
(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 97478782
4-[(3,5-dimethylphenyl)methyl]-2-(2-methylpropyl)-8-(4-nitrobenzoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166436
(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146383
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797
(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145633
1-(3-methylbutanoyl)-N-(3-methylphenyl)piperidine-4-carboxamide
CID 113006115
(2R)-2-[(2R)-butan-2-yl]-3-oxo-N-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146124

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 93147609) is (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CC[C@H](C)CN1C(=O)[C@@H](CC(C)C)NC12CCN(C(=S)Nc1cccc(C)c1)CC2.
What is the InChIKey of (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is SVAQYOLEMLLBOS-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H38N4OS/c1-6-18(4)16-28-22(29)21(14-17(2)3)26-24(28)10-12-27(13-11-24)23(30)25-20-9-7-8-19(5)15-20/h7-9,15,17-18,21,26H,6,10-14,16H2,1-5H3,(H,25,30)/t18-,21+/m0/s1.
What are the key properties of (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 430.66 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93147609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).