1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

C17H29FN4S — CID 111765291

IUPAC1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCNC(C)(C)C
InChIInChI=1S/C17H29FN4S/c1-17(2,3)22-12-11-21-16(19-4)20-10-5-13-23-15-8-6-14(18)7-9-15/h6-9,22H,5,10-13H2,1-4H3,(H2,19,20,21)
InChIKeyWFZBXPIXOSBYGC-UHFFFAOYSA-N
MW340.51 g/mol
LogP2.86
Rot. Bonds8

About 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (PubChem CID 111765291) has the molecular formula C17H29FN4S and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
PubChem CID111765291
Molecular FormulaC17H29FN4S
Molecular Weight340.51 g/mol
Exact Mass340.21
IUPAC Name1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCCNC(C)(C)C
InChIInChI=1S/C17H29FN4S/c1-17(2,3)22-12-11-21-16(19-4)20-10-5-13-23-15-8-6-14(18)7-9-15/h6-9,22H,5,10-13H2,1-4H3,(H2,19,20,21)
InChIKeyWFZBXPIXOSBYGC-UHFFFAOYSA-N
XLogP2.86
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 52.86
H-Bond Donors ≤ 53
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

1-(2-tert-butylsulfonylethyl)-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111573718
2-(4-fluorophenyl)-N-[2-[[N-[3-(4-fluorophenyl)sulfanylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111310924
1-[3-(4-fluorophenyl)sulfanylpropyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111310912
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111767332
1-[2-(4-fluorophenyl)sulfanylethyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 111567483
1-[3-(ethylsulfonylamino)propyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine;hydroiodide
CID 111311369
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
1-[2-(benzenesulfonyl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111310808
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111832821
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111311079
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111837838
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (CID 111765291) is 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is C/N=C(/NCCCSc1ccc(F)cc1)NCCNC(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The InChIKey is WFZBXPIXOSBYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29FN4S/c1-17(2,3)22-12-11-21-16(19-4)20-10-5-13-23-15-8-6-14(18)7-9-15/h6-9,22H,5,10-13H2,1-4H3,(H2,19,20,21).
What are the key properties of 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine has a molecular weight of 340.51 g/mol, XLogP of 2.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is sourced from PubChem (CID 111765291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).