6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide

C16H23N3S — CID 64596471

IUPAC6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide
SMILESCC12CCC(C1)C(C)(C)C2Nc1cccc(C(N)=S)n1
InChIInChI=1S/C16H23N3S/c1-15(2)10-7-8-16(3,9-10)14(15)19-12-6-4-5-11(18-12)13(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyGZDSBEGGJSYORA-UHFFFAOYSA-N
MW289.45 g/mol
LogP3.34
Rot. Bonds3

About 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide

6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide (PubChem CID 64596471) has the molecular formula C16H23N3S and a molecular weight of 289.45 g/mol. Its IUPAC name is 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide.

Molecular Properties

Compound Name6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide
PubChem CID64596471
Molecular FormulaC16H23N3S
Molecular Weight289.45 g/mol
Exact Mass289.16
IUPAC Name6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide
SMILESCC12CCC(C1)C(C)(C)C2Nc1cccc(C(N)=S)n1
InChIInChI=1S/C16H23N3S/c1-15(2)10-7-8-16(3,9-10)14(15)19-12-6-4-5-11(18-12)13(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20)(H,18,19)
InChIKeyGZDSBEGGJSYORA-UHFFFAOYSA-N
XLogP3.34
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide?
The IUPAC name of 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide (CID 64596471) is 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide.
What is the SMILES notation for 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide?
The canonical SMILES for 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide is CC12CCC(C1)C(C)(C)C2Nc1cccc(C(N)=S)n1.
What is the InChIKey of 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide?
The InChIKey is GZDSBEGGJSYORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3S/c1-15(2)10-7-8-16(3,9-10)14(15)19-12-6-4-5-11(18-12)13(17)20/h4-6,10,14H,7-9H2,1-3H3,(H2,17,20)(H,18,19).
What are the key properties of 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide?
6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide has a molecular weight of 289.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]pyridine-2-carbothioamide is sourced from PubChem (CID 64596471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).