1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine

C18H22N4OS — CID 110965982

IUPAC1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
SMILESC/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)NC(C)(C)C
InChIInChI=1S/C18H22N4OS/c1-18(2,3)22-17(19-4)20-11-12-9-10-14(23-12)16-21-13-7-5-6-8-15(13)24-16/h5-10H,11H2,1-4H3,(H2,19,20,22)
InChIKeyXNBRKXWMDAKXHX-UHFFFAOYSA-N
MW342.47 g/mol
LogP4.02
Rot. Bonds3

About 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine

1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine (PubChem CID 110965982) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
PubChem CID110965982
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
SMILESC/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)NC(C)(C)C
InChIInChI=1S/C18H22N4OS/c1-18(2,3)22-17(19-4)20-11-12-9-10-14(23-12)16-21-13-7-5-6-8-15(13)24-16/h5-10H,11H2,1-4H3,(H2,19,20,22)
InChIKeyXNBRKXWMDAKXHX-UHFFFAOYSA-N
XLogP4.02
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 54.02
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-tert-butyl-2-methylguanidine;hydroiodide
CID 110965981
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473941
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-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111894224
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952275
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
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-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111015088
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
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892932
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylbutan-1-amine
CID 62693051

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine?
The IUPAC name of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine (CID 110965982) is 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine.
What is the SMILES notation for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine?
The canonical SMILES for 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine is C/N=C(/NCc1ccc(-c2nc3ccccc3s2)o1)NC(C)(C)C.
What is the InChIKey of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine?
The InChIKey is XNBRKXWMDAKXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-18(2,3)22-17(19-4)20-11-12-9-10-14(23-12)16-21-13-7-5-6-8-15(13)24-16/h5-10H,11H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine?
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine has a molecular weight of 342.47 g/mol, XLogP of 4.02, 3 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]-3-tert-butyl-2-methylguanidine is sourced from PubChem (CID 110965982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).