1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine

C17H25FN4S — CID 119157022

IUPAC1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)ccc1SC)NC1CCN(C2CC2)C1
InChIInChI=1S/C17H25FN4S/c1-19-17(21-14-7-8-22(11-14)15-4-5-15)20-10-12-9-13(18)3-6-16(12)23-2/h3,6,9,14-15H,4-5,7-8,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyIOVZMHGTRZSTKB-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.45
Rot. Bonds5

About 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine

1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine (PubChem CID 119157022) has the molecular formula C17H25FN4S and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine
PubChem CID119157022
Molecular FormulaC17H25FN4S
Molecular Weight336.48 g/mol
Exact Mass336.18
IUPAC Name1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(F)ccc1SC)NC1CCN(C2CC2)C1
InChIInChI=1S/C17H25FN4S/c1-19-17(21-14-7-8-22(11-14)15-4-5-15)20-10-12-9-13(18)3-6-16(12)23-2/h3,6,9,14-15H,4-5,7-8,10-11H2,1-2H3,(H2,19,20,21)
InChIKeyIOVZMHGTRZSTKB-UHFFFAOYSA-N
XLogP2.45
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.45
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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Related Compounds

1-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methyl-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119157060
1-[(3-bromo-5-fluorophenyl)methyl]-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918819
1-(1-cyclopentylpyrrolidin-3-yl)-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine
CID 111994279
1-(1-cyclopropylpyrrolidin-3-yl)-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-methylguanidine
CID 119149935
1-cyclopropyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine
CID 111824714
1-cyclopentyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111779634
1-cyclohexyl-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
CID 111546661
1-[(5-bromothiophen-3-yl)methyl]-3-(1-cyclopropylpyrrolidin-3-yl)-2-methylguanidine;hydroiodide
CID 119150222
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-(4-fluorophenoxy)-4-pyridinyl]methyl]-2-methylguanidine
CID 111919449
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methylguanidine
CID 111920137
1-(1,3-benzodioxol-5-ylmethyl)-3-(1-cyclopentylpyrrolidin-3-yl)-2-methylguanidine
CID 111918611
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111919835

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine (CID 119157022) is 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1cc(F)ccc1SC)NC1CCN(C2CC2)C1.
What is the InChIKey of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine?
The InChIKey is IOVZMHGTRZSTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4S/c1-19-17(21-14-7-8-22(11-14)15-4-5-15)20-10-12-9-13(18)3-6-16(12)23-2/h3,6,9,14-15H,4-5,7-8,10-11H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine?
1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine has a molecular weight of 336.48 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylpyrrolidin-3-yl)-3-[(5-fluoro-2-methylsulfanylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 119157022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).