1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C17H17F3N4OS — CID 109473941

IUPAC1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C17H17F3N4OS/c1-21-16(22-9-8-17(18,19)20)23-10-11-6-7-13(25-11)15-24-12-4-2-3-5-14(12)26-15/h2-7H,8-10H2,1H3,(H2,21,22,23)
InChIKeyWCWXAXPJVRJQCB-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.17
Rot. Bonds5

About 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473941) has the molecular formula C17H17F3N4OS and a molecular weight of 382.41 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473941
Molecular FormulaC17H17F3N4OS
Molecular Weight382.41 g/mol
Exact Mass382.11
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C17H17F3N4OS/c1-21-16(22-9-8-17(18,19)20)23-10-11-6-7-13(25-11)15-24-12-4-2-3-5-14(12)26-15/h2-7H,8-10H2,1H3,(H2,21,22,23)
InChIKeyWCWXAXPJVRJQCB-UHFFFAOYSA-N
XLogP4.17
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110941174
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
CID 110965982
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894224
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965981
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
CID 111945358
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952275
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015088
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
1-[[5-(4-bromophenyl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471175
2,2,2-trifluoroethyl N-[2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-2-oxoethyl]carbamate
CID 78905322
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440168
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109473941) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is WCWXAXPJVRJQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4OS/c1-21-16(22-9-8-17(18,19)20)23-10-11-6-7-13(25-11)15-24-12-4-2-3-5-14(12)26-15/h2-7H,8-10H2,1H3,(H2,21,22,23).
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 382.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).