N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide

C13H23NS — CID 142193897

IUPACN-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide
SMILESCC(=S)NC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C13H23NS/c1-9-4-12-5-10(2)7-13(6-9,8-12)14-11(3)15/h9-10,12H,4-8H2,1-3H3,(H,14,15)
InChIKeyURZJTEFVKBHBJD-UHFFFAOYSA-N
MW225.40 g/mol
LogP3.53
Rot. Bonds1

About N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide

N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide (PubChem CID 142193897) has the molecular formula C13H23NS and a molecular weight of 225.40 g/mol. Its IUPAC name is N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide.

Molecular Properties

Compound NameN-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide
PubChem CID142193897
Molecular FormulaC13H23NS
Molecular Weight225.40 g/mol
Exact Mass225.16
IUPAC NameN-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide
SMILESCC(=S)NC12CC(C)CC(CC(C)C1)C2
InChIInChI=1S/C13H23NS/c1-9-4-12-5-10(2)7-13(6-9,8-12)14-11(3)15/h9-10,12H,4-8H2,1-3H3,(H,14,15)
InChIKeyURZJTEFVKBHBJD-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide?
The IUPAC name of N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide (CID 142193897) is N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide.
What is the SMILES notation for N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide?
The canonical SMILES for N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide is CC(=S)NC12CC(C)CC(CC(C)C1)C2.
What is the InChIKey of N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide?
The InChIKey is URZJTEFVKBHBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NS/c1-9-4-12-5-10(2)7-13(6-9,8-12)14-11(3)15/h9-10,12H,4-8H2,1-3H3,(H,14,15).
What are the key properties of N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide?
N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide has a molecular weight of 225.40 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)ethanethioamide is sourced from PubChem (CID 142193897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).