3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide

C15H28N2OS2 — CID 79906024

IUPAC3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H28N2OS2/c1-12(2)10-17(6-3-14(16)19)13-4-7-18-15(9-13)5-8-20-11-15/h12-13H,3-11H2,1-2H3,(H2,16,19)
InChIKeyNMJCJOMRJWZZPH-UHFFFAOYSA-N
MW316.54 g/mol
LogP2.68
Rot. Bonds6

About 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide

3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide (PubChem CID 79906024) has the molecular formula C15H28N2OS2 and a molecular weight of 316.54 g/mol. Its IUPAC name is 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide
PubChem CID79906024
Molecular FormulaC15H28N2OS2
Molecular Weight316.54 g/mol
Exact Mass316.16
IUPAC Name3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)C1CCOC2(CCSC2)C1
InChIInChI=1S/C15H28N2OS2/c1-12(2)10-17(6-3-14(16)19)13-4-7-18-15(9-13)5-8-20-11-15/h12-13H,3-11H2,1-2H3,(H2,16,19)
InChIKeyNMJCJOMRJWZZPH-UHFFFAOYSA-N
XLogP2.68
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.54
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methylpropyl(5-oxaspiro[3.5]nonan-8-yl)amino]propanethioamide
CID 79905947
2-[ethyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]ethanol
CID 79919525
3-[2,6-dioxaspiro[4.5]decan-9-yl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 79902214
3-[1,9-dioxaspiro[5.5]undecan-4-yl(2-methylpropyl)amino]propanimidamide
CID 79902458
3-[2-methoxyethyl(5-oxaspiro[3.5]nonan-8-yl)amino]propanethioamide
CID 79905733
3-N-methyl-3-N-(6-oxa-2-thiaspiro[4.5]decan-9-yl)butane-1,3-diamine
CID 79897829
2-[cyclopentyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)amino]ethanethioamide
CID 79901099
N'-ethyl-2,2-dimethyl-N'-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propane-1,3-diamine
CID 79902523
2-[methyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]butanoic acid
CID 79893827
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79900011
1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-2-amine
CID 81021521
2-[1-oxa-9-thiaspiro[5.5]undecan-4-yl(propyl)amino]ethanol
CID 79919655

Frequently Asked Questions

What is the IUPAC name of 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide (CID 79906024) is 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide is CC(C)CN(CCC(N)=S)C1CCOC2(CCSC2)C1.
What is the InChIKey of 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide?
The InChIKey is NMJCJOMRJWZZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2OS2/c1-12(2)10-17(6-3-14(16)19)13-4-7-18-15(9-13)5-8-20-11-15/h12-13H,3-11H2,1-2H3,(H2,16,19).
What are the key properties of 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide?
3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide has a molecular weight of 316.54 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(6-oxa-2-thiaspiro[4.5]decan-9-yl)amino]propanethioamide is sourced from PubChem (CID 79906024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).