1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

C13H13F2N5OS — CID 135519904

IUPAC1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(SC(F)F)cc2)n1
InChIInChI=1S/C13H13F2N5OS/c1-7-6-10(21)19-13(17-7)20-12(16)18-8-2-4-9(5-3-8)22-11(14)15/h2-6,11H,1H3,(H4,16,17,18,19,20,21)
InChIKeyGMTXCKYCXRQXHB-UHFFFAOYSA-N
MW325.34 g/mol
LogP2.45
Rot. Bonds4

About 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine

1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (PubChem CID 135519904) has the molecular formula C13H13F2N5OS and a molecular weight of 325.34 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
PubChem CID135519904
Molecular FormulaC13H13F2N5OS
Molecular Weight325.34 g/mol
Exact Mass325.08
IUPAC Name1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
SMILESCc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(SC(F)F)cc2)n1
InChIInChI=1S/C13H13F2N5OS/c1-7-6-10(21)19-13(17-7)20-12(16)18-8-2-4-9(5-3-8)22-11(14)15/h2-6,11H,1H3,(H4,16,17,18,19,20,21)
InChIKeyGMTXCKYCXRQXHB-UHFFFAOYSA-N
XLogP2.45
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The IUPAC name of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine (CID 135519904) is 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine.
What is the SMILES notation for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The canonical SMILES for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is Cc1cc(=O)[nH]c(/N=C(\N)Nc2ccc(SC(F)F)cc2)n1.
What is the InChIKey of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
The InChIKey is GMTXCKYCXRQXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N5OS/c1-7-6-10(21)19-13(17-7)20-12(16)18-8-2-4-9(5-3-8)22-11(14)15/h2-6,11H,1H3,(H4,16,17,18,19,20,21).
What are the key properties of 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine?
1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine has a molecular weight of 325.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfanyl)phenyl]-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine is sourced from PubChem (CID 135519904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).