4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

C15H28N4OS — CID 42679192

IUPAC4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC(C)CN1C(=O)CNC12CCN(C(=S)NC(C)C)CC2
InChIInChI=1S/C15H28N4OS/c1-11(2)10-19-13(20)9-16-15(19)5-7-18(8-6-15)14(21)17-12(3)4/h11-12,16H,5-10H2,1-4H3,(H,17,21)
InChIKeyXLSNUHSJSUFONS-UHFFFAOYSA-N
MW312.48 g/mol
LogP1.15
Rot. Bonds3

About 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide

4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (PubChem CID 42679192) has the molecular formula C15H28N4OS and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.

Molecular Properties

Compound Name4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
PubChem CID42679192
Molecular FormulaC15H28N4OS
Molecular Weight312.48 g/mol
Exact Mass312.20
IUPAC Name4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
SMILESCC(C)CN1C(=O)CNC12CCN(C(=S)NC(C)C)CC2
InChIInChI=1S/C15H28N4OS/c1-11(2)10-19-13(20)9-16-15(19)5-7-18(8-6-15)14(21)17-12(3)4/h11-12,16H,5-10H2,1-4H3,(H,17,21)
InChIKeyXLSNUHSJSUFONS-UHFFFAOYSA-N
XLogP1.15
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 51.15
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-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid
CID 87612514
(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
4-benzyl-3-oxo-N-pyridin-3-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 72943364
N-propan-2-ylpiperazine-1-carbothioamide
CID 57357186
3,3-difluoro-N-propan-2-ylpyrrolidine-1-carbothioamide
CID 131041967
7,7-dimethyl-N-propan-2-yl-1,4-thiazepane-4-carbothioamide
CID 107265793
10-(2,2-dimethylpropanoyl)-13-(2-methylpropyl)-6,10,13-triazadispiro[4.1.57.25]tetradecan-14-one
CID 71865109
(2S)-2-[(2S)-butan-2-yl]-N-cyclopropyl-4-ethyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93146363
(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
(2S)-N-(2-fluorophenyl)-4-[(2R)-2-methylbutyl]-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147598
4-[(2-fluorophenyl)methyl]-8-(2-phenylbutanoyl)-1,4,8-triazaspiro[4.5]decan-3-one
CID 67165897
(2R)-4-[(2S)-2-methylbutyl]-N-(3-methylphenyl)-2-(2-methylpropyl)-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioamide
CID 93147609

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide (CID 42679192) is 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide.
What is the SMILES notation for 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The canonical SMILES for 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is CC(C)CN1C(=O)CNC12CCN(C(=S)NC(C)C)CC2.
What is the InChIKey of 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
The InChIKey is XLSNUHSJSUFONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4OS/c1-11(2)10-19-13(20)9-16-15(19)5-7-18(8-6-15)14(21)17-12(3)4/h11-12,16H,5-10H2,1-4H3,(H,17,21).
What are the key properties of 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide?
4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide has a molecular weight of 312.48 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropyl)-3-oxo-N-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 42679192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).