2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine

C14H15FN4S — CID 10334411

IUPAC2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CC(c1ccc(F)cc1)CC2
InChIInChI=1S/C14H15FN4S/c15-10-4-1-8(2-5-10)9-3-6-11-12(7-9)20-14(18-11)19-13(16)17/h1-2,4-5,9H,3,6-7H2,(H4,16,17,18,19)
InChIKeyIRVMFCFOFBGZBJ-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.46
Rot. Bonds2

About 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine

2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (PubChem CID 10334411) has the molecular formula C14H15FN4S and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.

Molecular Properties

Compound Name2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
PubChem CID10334411
Molecular FormulaC14H15FN4S
Molecular Weight290.37 g/mol
Exact Mass290.10
IUPAC Name2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine
SMILESNC(N)=Nc1nc2c(s1)CC(c1ccc(F)cc1)CC2
InChIInChI=1S/C14H15FN4S/c15-10-4-1-8(2-5-10)9-3-6-11-12(7-9)20-14(18-11)19-13(16)17/h1-2,4-5,9H,3,6-7H2,(H4,16,17,18,19)
InChIKeyIRVMFCFOFBGZBJ-UHFFFAOYSA-N
XLogP2.46
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The IUPAC name of 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine (CID 10334411) is 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine.
What is the SMILES notation for 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The canonical SMILES for 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is NC(N)=Nc1nc2c(s1)CC(c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
The InChIKey is IRVMFCFOFBGZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4S/c15-10-4-1-8(2-5-10)9-3-6-11-12(7-9)20-14(18-11)19-13(16)17/h1-2,4-5,9H,3,6-7H2,(H4,16,17,18,19).
What are the key properties of 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine?
2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine has a molecular weight of 290.37 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]guanidine is sourced from PubChem (CID 10334411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).