1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

C19H29FN6S — CID 111795489

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C19H29FN6S/c1-21-19(22-10-5-11-27-17-8-6-16(20)7-9-17)23-13-18(25(2)3)15-12-24-26(4)14-15/h6-9,12,14,18H,5,10-11,13H2,1-4H3,(H2,21,22,23)
InChIKeyBLWSKDRRFZPUNL-UHFFFAOYSA-N
MW392.55 g/mol
LogP2.51
Rot. Bonds9

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (PubChem CID 111795489) has the molecular formula C19H29FN6S and a molecular weight of 392.55 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
PubChem CID111795489
Molecular FormulaC19H29FN6S
Molecular Weight392.55 g/mol
Exact Mass392.22
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
SMILESC/N=C(/NCCCSc1ccc(F)cc1)NCC(c1cnn(C)c1)N(C)C
InChIInChI=1S/C19H29FN6S/c1-21-19(22-10-5-11-27-17-8-6-16(20)7-9-17)23-13-18(25(2)3)15-12-24-26(4)14-15/h6-9,12,14,18H,5,10-11,13H2,1-4H3,(H2,21,22,23)
InChIKeyBLWSKDRRFZPUNL-UHFFFAOYSA-N
XLogP2.51
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 52.51
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

1-[2-(4-chlorophenyl)sulfanylethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111797078
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111311559
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111796243
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111794999
1-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111796179
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904243
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111310950
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111798521
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793716
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793883

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine (CID 111795489) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is C/N=C(/NCCCSc1ccc(F)cc1)NCC(c1cnn(C)c1)N(C)C.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
The InChIKey is BLWSKDRRFZPUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN6S/c1-21-19(22-10-5-11-27-17-8-6-16(20)7-9-17)23-13-18(25(2)3)15-12-24-26(4)14-15/h6-9,12,14,18H,5,10-11,13H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine has a molecular weight of 392.55 g/mol, XLogP of 2.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine is sourced from PubChem (CID 111795489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).