3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine

C20H18F3N5OS2 — CID 11167200

IUPAC3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
SMILESCN(/C(=N/c1ccc(OCCCC(F)(F)F)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C20H18F3N5OS2/c1-28(14-5-8-16-17(11-14)31-19(30)27-16)18(25-12-24)26-13-3-6-15(7-4-13)29-10-2-9-20(21,22)23/h3-8,11H,2,9-10H2,1H3,(H,25,26)(H,27,30)
InChIKeyCVCRJAWGQMBFKB-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.87
Rot. Bonds6

About 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine

3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine (PubChem CID 11167200) has the molecular formula C20H18F3N5OS2 and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine.

Molecular Properties

Compound Name3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
PubChem CID11167200
Molecular FormulaC20H18F3N5OS2
Molecular Weight465.53 g/mol
Exact Mass465.09
IUPAC Name3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine
SMILESCN(/C(=N/c1ccc(OCCCC(F)(F)F)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C20H18F3N5OS2/c1-28(14-5-8-16-17(11-14)31-19(30)27-16)18(25-12-24)26-13-3-6-15(7-4-13)29-10-2-9-20(21,22)23/h3-8,11H,2,9-10H2,1H3,(H,25,26)(H,27,30)
InChIKeyCVCRJAWGQMBFKB-UHFFFAOYSA-N
XLogP5.87
TPSA76.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.87
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 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine?
The IUPAC name of 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine (CID 11167200) is 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine.
What is the SMILES notation for 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine?
The canonical SMILES for 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine is CN(/C(=N/c1ccc(OCCCC(F)(F)F)cc1)NC#N)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine?
The InChIKey is CVCRJAWGQMBFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5OS2/c1-28(14-5-8-16-17(11-14)31-19(30)27-16)18(25-12-24)26-13-3-6-15(7-4-13)29-10-2-9-20(21,22)23/h3-8,11H,2,9-10H2,1H3,(H,25,26)(H,27,30).
What are the key properties of 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine?
3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine has a molecular weight of 465.53 g/mol, XLogP of 5.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1-methyl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-2-[4-(4,4,4-trifluorobutoxy)phenyl]guanidine is sourced from PubChem (CID 11167200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).