(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C21H29FN4OS — CID 93146383

IUPAC(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESC=CCN1C(=O)[C@H]([C@@H](C)CC)NC12CCN(C(=S)Nc1ccccc1F)CC2
InChIInChI=1S/C21H29FN4OS/c1-4-12-26-19(27)18(15(3)5-2)24-21(26)10-13-25(14-11-21)20(28)23-17-9-7-6-8-16(17)22/h4,6-9,15,18,24H,1,5,10-14H2,2-3H3,(H,23,28)/t15-,18-/m0/s1
InChIKeyXVEQQBCZEHFSMY-YJBOKZPZSA-N
MW404.56 g/mol
LogP3.35
Rot. Bonds5

About (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93146383) has the molecular formula C21H29FN4OS and a molecular weight of 404.56 g/mol. Its IUPAC name is (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93146383
Molecular FormulaC21H29FN4OS
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESC=CCN1C(=O)[C@H]([C@@H](C)CC)NC12CCN(C(=S)Nc1ccccc1F)CC2
InChIInChI=1S/C21H29FN4OS/c1-4-12-26-19(27)18(15(3)5-2)24-21(26)10-13-25(14-11-21)20(28)23-17-9-7-6-8-16(17)22/h4,6-9,15,18,24H,1,5,10-14H2,2-3H3,(H,23,28)/t15-,18-/m0/s1
InChIKeyXVEQQBCZEHFSMY-YJBOKZPZSA-N
XLogP3.35
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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
(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147598
(2R)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 97478782
(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
(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
8-pent-4-enoyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67166345
N-(2-fluorophenyl)piperazine-1-carbothioamide
CID 82292486
8-[2-(3-methoxyphenyl)acetyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165239
(2S)-4-(1-benzylpiperidin-4-yl)-2-[(2R)-butan-2-yl]-3-oxo-N-propyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146165
2-benzyl-N-(2,5-difluorophenyl)-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 11532064
8-[2-chloro-5-(trifluoromethyl)benzoyl]-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 67164245
(2R)-N-ethyl-3-oxo-2-propan-2-yl-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (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) is (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is C=CCN1C(=O)[C@H]([C@@H](C)CC)NC12CCN(C(=S)Nc1ccccc1F)CC2.
What is the InChIKey of (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is XVEQQBCZEHFSMY-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H29FN4OS/c1-4-12-26-19(27)18(15(3)5-2)24-21(26)10-13-25(14-11-21)20(28)23-17-9-7-6-8-16(17)22/h4,6-9,15,18,24H,1,5,10-14H2,2-3H3,(H,23,28)/t15-,18-/m0/s1.
What are the key properties of (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 404.56 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-butan-2-yl]-N-(2-fluorophenyl)-3-oxo-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93146383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).