N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide

C9H16N2S2 — CID 130631252

IUPACN-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
SMILESCCCNC(=S)N1CC2CC1CS2
InChIInChI=1S/C9H16N2S2/c1-2-3-10-9(12)11-5-8-4-7(11)6-13-8/h7-8H,2-6H2,1H3,(H,10,12)
InChIKeyQBKRFGMDYPRYGM-UHFFFAOYSA-N
MW216.37 g/mol
LogP1.46
Rot. Bonds2

About N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide

N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide (PubChem CID 130631252) has the molecular formula C9H16N2S2 and a molecular weight of 216.37 g/mol. Its IUPAC name is N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide.

Molecular Properties

Compound NameN-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
PubChem CID130631252
Molecular FormulaC9H16N2S2
Molecular Weight216.37 g/mol
Exact Mass216.08
IUPAC NameN-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
SMILESCCCNC(=S)N1CC2CC1CS2
InChIInChI=1S/C9H16N2S2/c1-2-3-10-9(12)11-5-8-4-7(11)6-13-8/h7-8H,2-6H2,1H3,(H,10,12)
InChIKeyQBKRFGMDYPRYGM-UHFFFAOYSA-N
XLogP1.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
CID 130689865
N-(2-chloroacetyl)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 131093282
3-methyl-N-propylpyrrolidine-1-carbothioamide
CID 115601990
N-propyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbothioamide
CID 115570696
N-propylazepane-1-carbothioamide
CID 19654131
(4-ethoxyphenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272692
N-butyl-2,6-dimethylthiomorpholine-4-carbothioamide
CID 115662362
N-propyl-3-(trifluoromethyl)piperidine-1-carbothioamide
CID 115570995
3-methyl-5-oxo-N-propylpiperazine-1-carbothioamide
CID 130948819
N-butyl-2-methylpiperidine-1-carbothioamide
CID 19653959
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
N-butyl-3-methyl-1,1-dioxo-1,4-thiazinane-4-carbothioamide
CID 102883055

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide?
The IUPAC name of N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide (CID 130631252) is N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide.
What is the SMILES notation for N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide?
The canonical SMILES for N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide is CCCNC(=S)N1CC2CC1CS2.
What is the InChIKey of N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide?
The InChIKey is QBKRFGMDYPRYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S2/c1-2-3-10-9(12)11-5-8-4-7(11)6-13-8/h7-8H,2-6H2,1H3,(H,10,12).
What are the key properties of N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide?
N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide has a molecular weight of 216.37 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide is sourced from PubChem (CID 130631252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).