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

C17H30N4OS — CID 93146363

IUPAC(2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC[C@H](C)[C@@H]1NC2(CCN(C(=S)NC3CC3)CC2)N(CC)C1=O
InChIInChI=1S/C17H30N4OS/c1-4-12(3)14-15(22)21(5-2)17(19-14)8-10-20(11-9-17)16(23)18-13-6-7-13/h12-14,19H,4-11H2,1-3H3,(H,18,23)/t12-,14-/m0/s1
InChIKeyJFHBIPYWLYEZMF-JSGCOSHPSA-N
MW338.52 g/mol
LogP1.68
Rot. Bonds4

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

(2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 93146363) has the molecular formula C17H30N4OS and a molecular weight of 338.52 g/mol. Its IUPAC name is (2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name(2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID93146363
Molecular FormulaC17H30N4OS
Molecular Weight338.52 g/mol
Exact Mass338.21
IUPAC Name(2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC[C@H](C)[C@@H]1NC2(CCN(C(=S)NC3CC3)CC2)N(CC)C1=O
InChIInChI=1S/C17H30N4OS/c1-4-12(3)14-15(22)21(5-2)17(19-14)8-10-20(11-9-17)16(23)18-13-6-7-13/h12-14,19H,4-11H2,1-3H3,(H,18,23)/t12-,14-/m0/s1
InChIKeyJFHBIPYWLYEZMF-JSGCOSHPSA-N
XLogP1.68
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.52
LogP ≤ 51.68
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)-2-[(2S)-butan-2-yl]-4-ethyl-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146365
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-benzyl-N-cyclopropyl-2-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93145823
(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)-2,4-bis[(2S)-butan-2-yl]-N-(4-fluorophenyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 97478782
(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
(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
N-cyclopropyl-4,4-dimethylpiperidine-1-carbothioamide
CID 115605781
(2R)-2-[(2S)-butan-2-yl]-8-(cyclopentanecarbonyl)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146093
(2S)-8-(cyclopentanecarbonyl)-4-ethyl-2-(2-methylpropyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 93147550
(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-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of (2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 93146363) is (2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for (2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for (2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CC[C@H](C)[C@@H]1NC2(CCN(C(=S)NC3CC3)CC2)N(CC)C1=O.
What is the InChIKey of (2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is JFHBIPYWLYEZMF-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H30N4OS/c1-4-12(3)14-15(22)21(5-2)17(19-14)8-10-20(11-9-17)16(23)18-13-6-7-13/h12-14,19H,4-11H2,1-3H3,(H,18,23)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
(2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 338.52 g/mol, XLogP of 1.68, 4 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-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 93146363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).