1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one

C14H15ClN2OS — CID 1040138

IUPAC1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
SMILESO=C1NC(=S)N(c2cccc(Cl)c2)C12CCCCC2
InChIInChI=1S/C14H15ClN2OS/c15-10-5-4-6-11(9-10)17-13(19)16-12(18)14(17)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H,16,18,19)
InChIKeyOUHVQKIJXIBYKN-UHFFFAOYSA-N
MW294.81 g/mol
LogP3.26
Rot. Bonds1

About 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one

1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one (PubChem CID 1040138) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
PubChem CID1040138
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one
SMILESO=C1NC(=S)N(c2cccc(Cl)c2)C12CCCCC2
InChIInChI=1S/C14H15ClN2OS/c15-10-5-4-6-11(9-10)17-13(19)16-12(18)14(17)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H,16,18,19)
InChIKeyOUHVQKIJXIBYKN-UHFFFAOYSA-N
XLogP3.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The IUPAC name of 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one (CID 1040138) is 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one.
What is the SMILES notation for 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The canonical SMILES for 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one is O=C1NC(=S)N(c2cccc(Cl)c2)C12CCCCC2.
What is the InChIKey of 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
The InChIKey is OUHVQKIJXIBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c15-10-5-4-6-11(9-10)17-13(19)16-12(18)14(17)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H,16,18,19).
What are the key properties of 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one?
1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one has a molecular weight of 294.81 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-sulfanylidene-1,3-diazaspiro[4.5]decan-4-one is sourced from PubChem (CID 1040138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).