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

C7H12N2S2 — CID 130689865

IUPACN-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
SMILESCNC(=S)N1CC2CC1CS2
InChIInChI=1S/C7H12N2S2/c1-8-7(10)9-3-6-2-5(9)4-11-6/h5-6H,2-4H2,1H3,(H,8,10)
InChIKeyOZAIRWKXFZVXPA-UHFFFAOYSA-N
MW188.32 g/mol
LogP0.68
Rot. Bonds

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

N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide (PubChem CID 130689865) has the molecular formula C7H12N2S2 and a molecular weight of 188.32 g/mol. Its IUPAC name is N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide.

Molecular Properties

Compound NameN-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
PubChem CID130689865
Molecular FormulaC7H12N2S2
Molecular Weight188.32 g/mol
Exact Mass188.04
IUPAC NameN-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
SMILESCNC(=S)N1CC2CC1CS2
InChIInChI=1S/C7H12N2S2/c1-8-7(10)9-3-6-2-5(9)4-11-6/h5-6H,2-4H2,1H3,(H,8,10)
InChIKeyOZAIRWKXFZVXPA-UHFFFAOYSA-N
XLogP0.68
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.32
LogP ≤ 50.68
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-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
CID 130631252
2-methyl-2-(methylamino)-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propan-1-one
CID 130647497
(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 126601340
N-methyl-2-azabicyclo[2.2.1]heptane-2-carbothioamide
CID 115588092
2,2-dimethyl-3-oxo-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)propanoic acid
CID 130624267
tert-butyl 2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
CID 16638717
2-amino-3-methyl-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-1-one
CID 130679894
N-(2-chloroacetyl)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 131093282
(4-chlorophenyl)-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122272704
(E)-4-amino-1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)but-2-en-1-one
CID 131232833
1-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)butan-2-one
CID 127001286
methyl (E)-3-(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)prop-2-enoate
CID 131233386

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide?
The IUPAC name of N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide (CID 130689865) is N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide.
What is the SMILES notation for N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide?
The canonical SMILES for N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide is CNC(=S)N1CC2CC1CS2.
What is the InChIKey of N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide?
The InChIKey is OZAIRWKXFZVXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2S2/c1-8-7(10)9-3-6-2-5(9)4-11-6/h5-6H,2-4H2,1H3,(H,8,10).
What are the key properties of N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide?
N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide has a molecular weight of 188.32 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide is sourced from PubChem (CID 130689865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).