hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate

C9H15N3O2S — CID 87477379

IUPAChydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate
SMILES[H]/N=C(\OO)S/C(N)=N/C1CC2CCC1C2
InChIInChI=1S/C9H15N3O2S/c10-8(15-9(11)14-13)12-7-4-5-1-2-6(7)3-5/h5-7,11,13H,1-4H2,(H2,10,12)/b11-9+
InChIKeyBOHTWDAWILFOSZ-PKNBQFBNSA-N
MW229.30 g/mol
LogP1.65
Rot. Bonds1

About hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate

hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate (PubChem CID 87477379) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate.

Molecular Properties

Compound Namehydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate
PubChem CID87477379
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Namehydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate
SMILES[H]/N=C(\OO)S/C(N)=N/C1CC2CCC1C2
InChIInChI=1S/C9H15N3O2S/c10-8(15-9(11)14-13)12-7-4-5-1-2-6(7)3-5/h5-7,11,13H,1-4H2,(H2,10,12)/b11-9+
InChIKeyBOHTWDAWILFOSZ-PKNBQFBNSA-N
XLogP1.65
TPSA91.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.65
H-Bond Donors ≤ 53
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': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate?
The IUPAC name of hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate (CID 87477379) is hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate.
What is the SMILES notation for hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate?
The canonical SMILES for hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate is [H]/N=C(\OO)S/C(N)=N/C1CC2CCC1C2.
What is the InChIKey of hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate?
The InChIKey is BOHTWDAWILFOSZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C9H15N3O2S/c10-8(15-9(11)14-13)12-7-4-5-1-2-6(7)3-5/h5-7,11,13H,1-4H2,(H2,10,12)/b11-9+.
What are the key properties of hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate?
hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate has a molecular weight of 229.30 g/mol, XLogP of 1.65, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy [N'-(2-bicyclo[2.2.1]heptanyl)carbamimidoyl]sulfanylmethanimidate is sourced from PubChem (CID 87477379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).