1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C20H29N5S — CID 111528591

IUPAC1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC1CCC(SC)C1
InChIInChI=1S/C20H29N5S/c1-3-21-20(24-18-8-9-19(13-18)26-2)22-14-16-6-4-7-17(12-16)15-25-11-5-10-23-25/h4-7,10-12,18-19H,3,8-9,13-15H2,1-2H3,(H2,21,22,24)
InChIKeyUJRXJNBGPAABKQ-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.27
Rot. Bonds7

About 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111528591) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111528591
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC1CCC(SC)C1
InChIInChI=1S/C20H29N5S/c1-3-21-20(24-18-8-9-19(13-18)26-2)22-14-16-6-4-7-17(12-16)15-25-11-5-10-23-25/h4-7,10-12,18-19H,3,8-9,13-15H2,1-2H3,(H2,21,22,24)
InChIKeyUJRXJNBGPAABKQ-UHFFFAOYSA-N
XLogP3.27
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-2-[(3-methylphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530651
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987633
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109438570
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide
CID 111530365
N-ethyl-3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111528638
3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111528484
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111985312
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111529074
1-ethyl-3-(3-methylbutan-2-yl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111002992
1-tert-butyl-3-ethyl-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110967433
N-[3-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111527982

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111528591) is 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2cccn2)c1)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is UJRXJNBGPAABKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-3-21-20(24-18-8-9-19(13-18)26-2)22-14-16-6-4-7-17(12-16)15-25-11-5-10-23-25/h4-7,10-12,18-19H,3,8-9,13-15H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 371.55 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111528591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).