2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

C18H26FN5S2 — CID 111964791

IUPAC2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H26FN5S2/c1-4-20-17(22-12-15-13-26-18(23-15)24(2)3)21-10-5-11-25-16-8-6-14(19)7-9-16/h6-9,13H,4-5,10-12H2,1-3H3,(H2,20,21,22)
InChIKeyQQDSCOPKKDMDGR-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.59
Rot. Bonds9

About 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (PubChem CID 111964791) has the molecular formula C18H26FN5S2 and a molecular weight of 395.57 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
PubChem CID111964791
Molecular FormulaC18H26FN5S2
Molecular Weight395.57 g/mol
Exact Mass395.16
IUPAC Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
SMILESCCN/C(=N\Cc1csc(N(C)C)n1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C18H26FN5S2/c1-4-20-17(22-12-15-13-26-18(23-15)24(2)3)21-10-5-11-25-16-8-6-14(19)7-9-16/h6-9,13H,4-5,10-12H2,1-3H3,(H2,20,21,22)
InChIKeyQQDSCOPKKDMDGR-UHFFFAOYSA-N
XLogP3.59
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111964520
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 109402266
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine
CID 111310990
1-butyl-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964242
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111989443
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 111964256
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111963881
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111310842
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111964404
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111964071

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine (CID 111964791) is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine.
What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The canonical SMILES for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is CCN/C(=N\Cc1csc(N(C)C)n1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
The InChIKey is QQDSCOPKKDMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5S2/c1-4-20-17(22-12-15-13-26-18(23-15)24(2)3)21-10-5-11-25-16-8-6-14(19)7-9-16/h6-9,13H,4-5,10-12H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine?
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine has a molecular weight of 395.57 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine is sourced from PubChem (CID 111964791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).