2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine

C10H14N6OS — CID 20567649

IUPAC2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine
SMILESCN(CCSCc1nccc(=O)[nH]1)/C(N)=N/C#N
InChIInChI=1S/C10H14N6OS/c1-16(10(12)14-7-11)4-5-18-6-8-13-3-2-9(17)15-8/h2-3H,4-6H2,1H3,(H2,12,14)(H,13,15,17)
InChIKeyYOWISVBHYSUOIV-UHFFFAOYSA-N
MW266.33 g/mol
LogP-0.27
Rot. Bonds5

About 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine

2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine (PubChem CID 20567649) has the molecular formula C10H14N6OS and a molecular weight of 266.33 g/mol. Its IUPAC name is 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine.

Molecular Properties

Compound Name2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine
PubChem CID20567649
Molecular FormulaC10H14N6OS
Molecular Weight266.33 g/mol
Exact Mass266.09
IUPAC Name2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine
SMILESCN(CCSCc1nccc(=O)[nH]1)/C(N)=N/C#N
InChIInChI=1S/C10H14N6OS/c1-16(10(12)14-7-11)4-5-18-6-8-13-3-2-9(17)15-8/h2-3H,4-6H2,1H3,(H2,12,14)(H,13,15,17)
InChIKeyYOWISVBHYSUOIV-UHFFFAOYSA-N
XLogP-0.27
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine?
The IUPAC name of 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine (CID 20567649) is 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine.
What is the SMILES notation for 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine?
The canonical SMILES for 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine is CN(CCSCc1nccc(=O)[nH]1)/C(N)=N/C#N.
What is the InChIKey of 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine?
The InChIKey is YOWISVBHYSUOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N6OS/c1-16(10(12)14-7-11)4-5-18-6-8-13-3-2-9(17)15-8/h2-3H,4-6H2,1H3,(H2,12,14)(H,13,15,17).
What are the key properties of 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine?
2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine has a molecular weight of 266.33 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-1-methyl-1-[2-[(6-oxo-1H-pyrimidin-2-yl)methylsulfanyl]ethyl]guanidine is sourced from PubChem (CID 20567649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).