1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C16H21FN4S — CID 111940767

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C16H21FN4S/c1-18-16(20-10-13-6-7-22-11-13)19-9-12-4-5-15(21(2)3)14(17)8-12/h4-8,11H,9-10H2,1-3H3,(H2,18,19,20)
InChIKeyFSFMNAZGSSZXFU-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.82
Rot. Bonds5

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940767) has the molecular formula C16H21FN4S and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111940767
Molecular FormulaC16H21FN4S
Molecular Weight320.44 g/mol
Exact Mass320.15
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccc(N(C)C)c(F)c1
InChIInChI=1S/C16H21FN4S/c1-18-16(20-10-13-6-7-22-11-13)19-9-12-4-5-15(21(2)3)14(17)8-12/h4-8,11H,9-10H2,1-3H3,(H2,18,19,20)
InChIKeyFSFMNAZGSSZXFU-UHFFFAOYSA-N
XLogP2.82
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.82
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-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245370
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893577
1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111130694
1-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963014
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707785
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111196680
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417014
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138301
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941271
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718552

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111940767) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1ccc(N(C)C)c(F)c1.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is FSFMNAZGSSZXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4S/c1-18-16(20-10-13-6-7-22-11-13)19-9-12-4-5-15(21(2)3)14(17)8-12/h4-8,11H,9-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 320.44 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).