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

C19H25FN4S — CID 111875895

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nc2c(s1)CCCC2)NCc1cccc(F)c1
InChIInChI=1S/C19H25FN4S/c1-21-19(23-13-14-6-4-7-15(20)12-14)22-11-5-10-18-24-16-8-2-3-9-17(16)25-18/h4,6-7,12H,2-3,5,8-11,13H2,1H3,(H2,21,22,23)
InChIKeyBFDPFQDJSACXRC-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.46
Rot. Bonds6

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

1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (PubChem CID 111875895) has the molecular formula C19H25FN4S and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
PubChem CID111875895
Molecular FormulaC19H25FN4S
Molecular Weight360.50 g/mol
Exact Mass360.18
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
SMILESC/N=C(/NCCCc1nc2c(s1)CCCC2)NCc1cccc(F)c1
InChIInChI=1S/C19H25FN4S/c1-21-19(23-13-14-6-4-7-15(20)12-14)22-11-5-10-18-24-16-8-2-3-9-17(16)25-18/h4,6-7,12H,2-3,5,8-11,13H2,1H3,(H2,21,22,23)
InChIKeyBFDPFQDJSACXRC-UHFFFAOYSA-N
XLogP3.46
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-phenylethyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111134918
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259911
2-methyl-1-[(2-methylphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 111360514
2-methyl-1-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111259910
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111551774
1-(3-methoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 110976011
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111613217
2-methyl-1-(3-methylbutyl)-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine;hydroiodide
CID 110978924
1-(3-butoxypropyl)-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111240577
1-[3-(3-fluorophenyl)propyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111835671
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine
CID 111250773
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine (CID 111875895) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is C/N=C(/NCCCc1nc2c(s1)CCCC2)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
The InChIKey is BFDPFQDJSACXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4S/c1-21-19(23-13-14-6-4-7-15(20)12-14)22-11-5-10-18-24-16-8-2-3-9-17(16)25-18/h4,6-7,12H,2-3,5,8-11,13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine has a molecular weight of 360.50 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]guanidine is sourced from PubChem (CID 111875895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).