N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide

C9H18N4S — CID 130679879

IUPACN-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide
SMILESCCC/N=C(\NN)N1CC2CC1CS2
InChIInChI=1S/C9H18N4S/c1-2-3-11-9(12-10)13-5-8-4-7(13)6-14-8/h7-8H,2-6,10H2,1H3,(H,11,12)
InChIKeyLMFSDIRHLSLGOO-UHFFFAOYSA-N
MW214.34 g/mol
LogP0.41
Rot. Bonds2

About N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide

N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide (PubChem CID 130679879) has the molecular formula C9H18N4S and a molecular weight of 214.34 g/mol. Its IUPAC name is N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide.

Molecular Properties

Compound NameN-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide
PubChem CID130679879
Molecular FormulaC9H18N4S
Molecular Weight214.34 g/mol
Exact Mass214.13
IUPAC NameN-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide
SMILESCCC/N=C(\NN)N1CC2CC1CS2
InChIInChI=1S/C9H18N4S/c1-2-3-11-9(12-10)13-5-8-4-7(13)6-14-8/h7-8H,2-6,10H2,1H3,(H,11,12)
InChIKeyLMFSDIRHLSLGOO-UHFFFAOYSA-N
XLogP0.41
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.34
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-amino-N'-butyl-2-azabicyclo[2.2.1]heptane-2-carboximidamide
CID 104884844
N-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
CID 130631252
N-amino-2-ethyl-N'-propylazepane-1-carboximidamide
CID 104888675
N-amino-2-propan-2-yl-N'-propylpyrrolidine-1-carboximidamide
CID 104887147
N-amino-N',2-dipropylpiperidine-1-carboximidamide
CID 104887900
N-amino-N'-propylthiomorpholine-4-carboximidamide
CID 104883433
N-amino-3-morpholin-4-yl-N'-propylpyrrolidine-1-carboximidamide
CID 104885951
N-methyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carbothioamide
CID 130689865
N-amino-2,2,6-trimethyl-N'-propylmorpholine-4-carboximidamide
CID 104885019
N-amino-3-(dimethylamino)-N'-propylpiperidine-1-carboximidamide
CID 104887294
N-amino-N'-propyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 104887066
N-(2-chloroacetyl)-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 131093282

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide?
The IUPAC name of N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide (CID 130679879) is N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide.
What is the SMILES notation for N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide?
The canonical SMILES for N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide is CCC/N=C(\NN)N1CC2CC1CS2.
What is the InChIKey of N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide?
The InChIKey is LMFSDIRHLSLGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N4S/c1-2-3-11-9(12-10)13-5-8-4-7(13)6-14-8/h7-8H,2-6,10H2,1H3,(H,11,12).
What are the key properties of N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide?
N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide has a molecular weight of 214.34 g/mol, XLogP of 0.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-propyl-2-thia-5-azabicyclo[2.2.1]heptane-5-carboximidamide is sourced from PubChem (CID 130679879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).