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

C23H35FN4OS — CID 93147598

IUPAC(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-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)Nc1ccccc1F)CC2
InChIInChI=1S/C23H35FN4OS/c1-5-17(4)15-28-21(29)20(14-16(2)3)26-23(28)10-12-27(13-11-23)22(30)25-19-9-7-6-8-18(19)24/h6-9,16-17,20,26H,5,10-15H2,1-4H3,(H,25,30)/t17-,20+/m1/s1
InChIKeyUBMXCRBZBMQDMQ-XLIONFOSSA-N
MW434.63 g/mol
LogP4.21
Rot. Bonds6

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

(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93147598) has the molecular formula C23H35FN4OS and a molecular weight of 434.63 g/mol. Its IUPAC name is (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93147598
Molecular FormulaC23H35FN4OS
Molecular Weight434.63 g/mol
Exact Mass434.25
IUPAC Name(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-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)Nc1ccccc1F)CC2
InChIInChI=1S/C23H35FN4OS/c1-5-17(4)15-28-21(29)20(14-16(2)3)26-23(28)10-12-27(13-11-23)22(30)25-19-9-7-6-8-18(19)24/h6-9,16-17,20,26H,5,10-15H2,1-4H3,(H,25,30)/t17-,20+/m1/s1
InChIKeyUBMXCRBZBMQDMQ-XLIONFOSSA-N
XLogP4.21
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.21
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

(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147609
2-butan-2-yl-N-(2-fluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 83273986
(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
(2S)-4-[(2S)-2-methylbutyl]-2-(2-methylpropyl)-8-propylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 97478838
2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 11532064
(2S)-4-benzyl-8-(4-methylbenzoyl)-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146333
N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 82292486
(2S)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-methylpropyl)-8-propanoyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146507
(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 97478782
N-(2-fluorophenyl)morpholine-4-carbothioamide
CID 709147
(2S)-8-(4-methoxybenzoyl)-2-methyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145633
(2S)-2-benzyl-4-(cyclopropylmethyl)-N-(3-methylphenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146539

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 93147598) is (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-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)Nc1ccccc1F)CC2.
What is the InChIKey of (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is UBMXCRBZBMQDMQ-XLIONFOSSA-N. The full InChI is InChI=1S/C23H35FN4OS/c1-5-17(4)15-28-21(29)20(14-16(2)3)26-23(28)10-12-27(13-11-23)22(30)25-19-9-7-6-8-18(19)24/h6-9,16-17,20,26H,5,10-15H2,1-4H3,(H,25,30)/t17-,20+/m1/s1.
What are the key properties of (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 434.63 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93147598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).