1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine

C8H12N6O2S — CID 20567726

IUPAC1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine
SMILESN/C(=N\CCSCc1ncccn1)N[N+](=O)[O-]
InChIInChI=1S/C8H12N6O2S/c9-8(13-14(15)16)12-4-5-17-6-7-10-2-1-3-11-7/h1-3H,4-6H2,(H3,9,12,13)
InChIKeySHWZQFIJDULPNE-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.19
Rot. Bonds6

About 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine

1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 20567726) has the molecular formula C8H12N6O2S and a molecular weight of 256.29 g/mol. Its IUPAC name is 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID20567726
Molecular FormulaC8H12N6O2S
Molecular Weight256.29 g/mol
Exact Mass256.07
IUPAC Name1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine
SMILESN/C(=N\CCSCc1ncccn1)N[N+](=O)[O-]
InChIInChI=1S/C8H12N6O2S/c9-8(13-14(15)16)12-4-5-17-6-7-10-2-1-3-11-7/h1-3H,4-6H2,(H3,9,12,13)
InChIKeySHWZQFIJDULPNE-UHFFFAOYSA-N
XLogP-0.19
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine (CID 20567726) is 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine is N/C(=N\CCSCc1ncccn1)N[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is SHWZQFIJDULPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2S/c9-8(13-14(15)16)12-4-5-17-6-7-10-2-1-3-11-7/h1-3H,4-6H2,(H3,9,12,13).
What are the key properties of 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine?
1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 256.29 g/mol, XLogP of -0.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-[2-(pyrimidin-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 20567726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).