N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide

C20H31N7S — CID 170856426

IUPACN-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide
SMILESCC1(C)CC2CC(C)(CN2c2cncc(/C(N)=N\NC(=S)N3CCCC3)n2)C1
InChIInChI=1S/C20H31N7S/c1-19(2)8-14-9-20(3,12-19)13-27(14)16-11-22-10-15(23-16)17(21)24-25-18(28)26-6-4-5-7-26/h10-11,14H,4-9,12-13H2,1-3H3,(H2,21,24)(H,25,28)
InChIKeyFRTYGWCYGUYLLA-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.47
Rot. Bonds3

About N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide

N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide (PubChem CID 170856426) has the molecular formula C20H31N7S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide
PubChem CID170856426
Molecular FormulaC20H31N7S
Molecular Weight401.58 g/mol
Exact Mass401.24
IUPAC NameN-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide
SMILESCC1(C)CC2CC(C)(CN2c2cncc(/C(N)=N\NC(=S)N3CCCC3)n2)C1
InChIInChI=1S/C20H31N7S/c1-19(2)8-14-9-20(3,12-19)13-27(14)16-11-22-10-15(23-16)17(21)24-25-18(28)26-6-4-5-7-26/h10-11,14H,4-9,12-13H2,1-3H3,(H2,21,24)(H,25,28)
InChIKeyFRTYGWCYGUYLLA-UHFFFAOYSA-N
XLogP2.47
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide?
The IUPAC name of N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide (CID 170856426) is N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide?
The canonical SMILES for N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide is CC1(C)CC2CC(C)(CN2c2cncc(/C(N)=N\NC(=S)N3CCCC3)n2)C1.
What is the InChIKey of N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide?
The InChIKey is FRTYGWCYGUYLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7S/c1-19(2)8-14-9-20(3,12-19)13-27(14)16-11-22-10-15(23-16)17(21)24-25-18(28)26-6-4-5-7-26/h10-11,14H,4-9,12-13H2,1-3H3,(H2,21,24)(H,25,28).
What are the key properties of N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide?
N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide has a molecular weight of 401.58 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[amino-[6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)pyrazin-2-yl]methylidene]amino]pyrrolidine-1-carbothioamide is sourced from PubChem (CID 170856426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).