1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one

C12H19N3OS — CID 169318655

IUPAC1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one
SMILES[C-]#[N+][C@@H]1CSC2(CCN(C(=O)C(C)(C)C)C2)N1
InChIInChI=1S/C12H19N3OS/c1-11(2,3)10(16)15-6-5-12(8-15)14-9(13-4)7-17-12/h9,14H,5-8H2,1-3H3/t9-,12?/m0/s1
InChIKeyBXLUOQBCKBKZGN-QHGLUPRGSA-N
MW253.37 g/mol
LogP1.54
Rot. Bonds

About 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one

1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 169318655) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one
PubChem CID169318655
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one
SMILES[C-]#[N+][C@@H]1CSC2(CCN(C(=O)C(C)(C)C)C2)N1
InChIInChI=1S/C12H19N3OS/c1-11(2,3)10(16)15-6-5-12(8-15)14-9(13-4)7-17-12/h9,14H,5-8H2,1-3H3/t9-,12?/m0/s1
InChIKeyBXLUOQBCKBKZGN-QHGLUPRGSA-N
XLogP1.54
TPSA36.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-hydroxy-1-[(3R)-3-isocyano-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 169318412
methyl (3R)-8-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decane-3-carboxylate
CID 169318337
tert-butyl 3-ethyl-1-thia-4,7-diazaspiro[4.4]nonane-7-carboxylate
CID 131228410
2,2-dimethyl-1-(7-methyl-2,7-diazaspiro[4.4]nonan-2-yl)propan-1-one
CID 126750297
2,2-dimethyl-1-(2-oxa-7-azaspiro[3.4]octan-7-yl)propan-1-one
CID 170540653
1-[4-(2,2-dimethylpropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
CID 169318628
1-(4-acetyl-1-thia-4,8-diazaspiro[4.5]decan-8-yl)-2,2-dimethylpropan-1-one
CID 169318639
1-(8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl)-2,2-dimethylpropan-1-one
CID 126750281
1-[(1R,3S,8R,10S)-12-(2,2-dimethylpropanoyl)-1,8-dihydroxy-2,9-dioxa-5,12-diazatricyclo[8.4.0.03,8]tetradecan-5-yl]-2,2-dimethylpropan-1-one
CID 71037487
1-(2-azaspiro[3.3]heptan-2-yl)-2,2-dimethylpropan-1-one
CID 130842982
1-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2,2-dimethylpropan-1-one
CID 126750228
2,2-dimethyl-1-(2-oxa-7-azaspiro[3.5]nonan-7-yl)propan-1-one
CID 126750142

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one (CID 169318655) is 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one is [C-]#[N+][C@@H]1CSC2(CCN(C(=O)C(C)(C)C)C2)N1.
What is the InChIKey of 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is BXLUOQBCKBKZGN-QHGLUPRGSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-11(2,3)10(16)15-6-5-12(8-15)14-9(13-4)7-17-12/h9,14H,5-8H2,1-3H3/t9-,12?/m0/s1.
What are the key properties of 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one?
1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 253.37 g/mol, XLogP of 1.54, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-isocyano-1-thia-4,7-diazaspiro[4.4]nonan-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 169318655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).