(1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone

C13H22N2OS — CID 119807614

IUPAC(1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESNC1(C(=O)N2CCSC3(CCCCC3)C2)CC1
InChIInChI=1S/C13H22N2OS/c14-13(6-7-13)11(16)15-8-9-17-12(10-15)4-2-1-3-5-12/h1-10,14H2
InChIKeyVECOMQXFIIMWAN-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.76
Rot. Bonds1

About (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone

(1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone (PubChem CID 119807614) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone.

Molecular Properties

Compound Name(1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
PubChem CID119807614
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name(1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone
SMILESNC1(C(=O)N2CCSC3(CCCCC3)C2)CC1
InChIInChI=1S/C13H22N2OS/c14-13(6-7-13)11(16)15-8-9-17-12(10-15)4-2-1-3-5-12/h1-10,14H2
InChIKeyVECOMQXFIIMWAN-UHFFFAOYSA-N
XLogP1.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The IUPAC name of (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone (CID 119807614) is (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone.
What is the SMILES notation for (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The canonical SMILES for (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone is NC1(C(=O)N2CCSC3(CCCCC3)C2)CC1.
What is the InChIKey of (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
The InChIKey is VECOMQXFIIMWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c14-13(6-7-13)11(16)15-8-9-17-12(10-15)4-2-1-3-5-12/h1-10,14H2.
What are the key properties of (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone?
(1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone has a molecular weight of 254.40 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-(1-thia-4-azaspiro[5.5]undecan-4-yl)methanone is sourced from PubChem (CID 119807614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).