1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide

C14H26N2S — CID 43834013

IUPAC1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCC(C)NC(=S)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C14H26N2S/c1-10(2)15-12(17)16-9-14(5)7-11(16)6-13(3,4)8-14/h10-11H,6-9H2,1-5H3,(H,15,17)
InChIKeyNAQIOCUYQGGDGL-UHFFFAOYSA-N
MW254.44 g/mol
LogP3.17
Rot. Bonds1

About 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide

1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide (PubChem CID 43834013) has the molecular formula C14H26N2S and a molecular weight of 254.44 g/mol. Its IUPAC name is 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide.

Molecular Properties

Compound Name1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide
PubChem CID43834013
Molecular FormulaC14H26N2S
Molecular Weight254.44 g/mol
Exact Mass254.18
IUPAC Name1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide
SMILESCC(C)NC(=S)N1CC2(C)CC1CC(C)(C)C2
InChIInChI=1S/C14H26N2S/c1-10(2)15-12(17)16-9-14(5)7-11(16)6-13(3,4)8-14/h10-11H,6-9H2,1-5H3,(H,15,17)
InChIKeyNAQIOCUYQGGDGL-UHFFFAOYSA-N
XLogP3.17
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.44
LogP ≤ 53.17
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 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The IUPAC name of 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide (CID 43834013) is 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide.
What is the SMILES notation for 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The canonical SMILES for 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide is CC(C)NC(=S)N1CC2(C)CC1CC(C)(C)C2.
What is the InChIKey of 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
The InChIKey is NAQIOCUYQGGDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2S/c1-10(2)15-12(17)16-9-14(5)7-11(16)6-13(3,4)8-14/h10-11H,6-9H2,1-5H3,(H,15,17).
What are the key properties of 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide?
1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide has a molecular weight of 254.44 g/mol, XLogP of 3.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-N-propan-2-yl-6-azabicyclo[3.2.1]octane-6-carbothioamide is sourced from PubChem (CID 43834013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).