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

C24H26F2N6OS — CID 24888217

IUPAC1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-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
InChIInChI=1S/C24H26F2N6OS/c1-16(2)22(33)32-24(17-8-5-4-6-9-17,12-7-13-29-23(28-3)30-15-27)34-21(31-32)19-14-18(25)10-11-20(19)26/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H2,28,29,30)
InChIKeyKQGFESSBZYPXMF-UHFFFAOYSA-N
MW484.58 g/mol
LogP4.14
Rot. Bonds7

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

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (PubChem CID 24888217) has the molecular formula C24H26F2N6OS and a molecular weight of 484.58 g/mol. Its IUPAC name is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
PubChem CID24888217
Molecular FormulaC24H26F2N6OS
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-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
InChIInChI=1S/C24H26F2N6OS/c1-16(2)22(33)32-24(17-8-5-4-6-9-17,12-7-13-29-23(28-3)30-15-27)34-21(31-32)19-14-18(25)10-11-20(19)26/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H2,28,29,30)
InChIKeyKQGFESSBZYPXMF-UHFFFAOYSA-N
XLogP4.14
TPSA92.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 54.14
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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Related Compounds

1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-nitrosopropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 90812777
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3-methylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87492836
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxy-3,3-dimethylbutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493594
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-hydroxybutanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493732
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxy-3,3-dimethylbutanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87493921
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-[(2S)-3-methyl-2-(2-methylpropoxy)butanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine
CID 87494882
[(1S)-2-[2-[3-[(N-cyano-N'-methylcarbamimidoyl)amino]propyl]-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-1-cyclopropyl-2-oxoethyl] dihydrogen phosphate
CID 87493561
3-[(2S)-5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]propylcarbamic acid
CID 123413427
2-[2-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]ethylamino]guanidine
CID 89253393
2-[5-(2,5-difluorophenyl)-3-[(2S)-2-methoxypropanoyl]-2-phenyl-1,3,4-thiadiazol-2-yl]ethylcyanamide
CID 86639129
(2S)-1-[5-(2,5-difluorophenyl)-2-(3-hydroxypropyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxypropan-1-one
CID 67215244
N-[3-[5-(2,5-difluorophenyl)-3-(2-methoxypropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]methanesulfonamide
CID 67215158

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-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-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine (CID 24888217) is 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-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-methylpropanoyl)-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-methylpropanoyl)-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.
What is the InChIKey of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
The InChIKey is KQGFESSBZYPXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N6OS/c1-16(2)22(33)32-24(17-8-5-4-6-9-17,12-7-13-29-23(28-3)30-15-27)34-21(31-32)19-14-18(25)10-11-20(19)26/h4-6,8-11,14,16H,7,12-13H2,1-3H3,(H2,28,29,30).
What are the key properties of 1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine?
1-cyano-3-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine has a molecular weight of 484.58 g/mol, XLogP of 4.14, 7 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-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-2-methylguanidine is sourced from PubChem (CID 24888217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).