1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine

C25H28F2N6OS — CID 24888398

IUPAC1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)(C)C
InChIInChI=1S/C25H28F2N6OS/c1-24(2,3)22(34)33-25(17-9-6-5-7-10-17,13-8-14-30-23(29-4)31-16-28)35-21(32-33)19-15-18(26)11-12-20(19)27/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,29,30,31)
InChIKeyFEGADQMVLUITSI-UHFFFAOYSA-N
MW498.60 g/mol
LogP4.53
Rot. Bonds6

About 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 24888398) has the molecular formula C25H28F2N6OS and a molecular weight of 498.60 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
PubChem CID24888398
Molecular FormulaC25H28F2N6OS
Molecular Weight498.60 g/mol
Exact Mass498.20
IUPAC Name1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
SMILESC/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)(C)C
InChIInChI=1S/C25H28F2N6OS/c1-24(2,3)22(34)33-25(17-9-6-5-7-10-17,13-8-14-30-23(29-4)31-16-28)35-21(32-33)19-15-18(26)11-12-20(19)27/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,29,30,31)
InChIKeyFEGADQMVLUITSI-UHFFFAOYSA-N
XLogP4.53
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.60
LogP ≤ 54.53
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': 'enamine', '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 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 24888398) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is C/N=C(\NC#N)NCCCC1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)C(C)(C)C.
What is the InChIKey of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The InChIKey is FEGADQMVLUITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6OS/c1-24(2,3)22(34)33-25(17-9-6-5-7-10-17,13-8-14-30-23(29-4)31-16-28)35-21(32-33)19-15-18(26)11-12-20(19)27/h5-7,9-12,15H,8,13-14H2,1-4H3,(H2,29,30,31).
What are the key properties of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 498.60 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2,2-dimethylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 24888398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).