N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide

C10H18N2S — CID 127000328

IUPACN-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide
SMILESCC(C)NC(=S)N1C2CCC1CC2
InChIInChI=1S/C10H18N2S/c1-7(2)11-10(13)12-8-3-4-9(12)6-5-8/h7-9H,3-6H2,1-2H3,(H,11,13)
InChIKeyMIXDYBDWAUYCKG-UHFFFAOYSA-N
MW198.33 g/mol
LogP1.90
Rot. Bonds1

About N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide

N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide (PubChem CID 127000328) has the molecular formula C10H18N2S and a molecular weight of 198.33 g/mol. Its IUPAC name is N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide.

Molecular Properties

Compound NameN-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide
PubChem CID127000328
Molecular FormulaC10H18N2S
Molecular Weight198.33 g/mol
Exact Mass198.12
IUPAC NameN-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide
SMILESCC(C)NC(=S)N1C2CCC1CC2
InChIInChI=1S/C10H18N2S/c1-7(2)11-10(13)12-8-3-4-9(12)6-5-8/h7-9H,3-6H2,1-2H3,(H,11,13)
InChIKeyMIXDYBDWAUYCKG-UHFFFAOYSA-N
XLogP1.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 51.90
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-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide?
The IUPAC name of N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide (CID 127000328) is N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide.
What is the SMILES notation for N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide?
The canonical SMILES for N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide is CC(C)NC(=S)N1C2CCC1CC2.
What is the InChIKey of N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide?
The InChIKey is MIXDYBDWAUYCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2S/c1-7(2)11-10(13)12-8-3-4-9(12)6-5-8/h7-9H,3-6H2,1-2H3,(H,11,13).
What are the key properties of N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide?
N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide has a molecular weight of 198.33 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-7-azabicyclo[2.2.1]heptane-7-carbothioamide is sourced from PubChem (CID 127000328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).