1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine

C19H32N4S — CID 111373729

IUPAC1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CCCCN1CCCC1)NCCSc1ccccc1
InChIInChI=1S/C19H32N4S/c1-2-20-19(21-12-6-7-14-23-15-8-9-16-23)22-13-17-24-18-10-4-3-5-11-18/h3-5,10-11H,2,6-9,12-17H2,1H3,(H2,20,21,22)
InChIKeyRAYBRXSPQDKUEZ-UHFFFAOYSA-N
MW348.56 g/mol
LogP3.21
Rot. Bonds10

About 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine

1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111373729) has the molecular formula C19H32N4S and a molecular weight of 348.56 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111373729
Molecular FormulaC19H32N4S
Molecular Weight348.56 g/mol
Exact Mass348.23
IUPAC Name1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESCCN/C(=N\CCCCN1CCCC1)NCCSc1ccccc1
InChIInChI=1S/C19H32N4S/c1-2-20-19(21-12-6-7-14-23-15-8-9-16-23)22-13-17-24-18-10-4-3-5-11-18/h3-5,10-11H,2,6-9,12-17H2,1H3,(H2,20,21,22)
InChIKeyRAYBRXSPQDKUEZ-UHFFFAOYSA-N
XLogP3.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373077
N-[2-[[N'-[3-(azepan-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111325160
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111344175
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373575
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972667
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111882583
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfinyl)ethyl]-3-ethylguanidine
CID 111785001
2-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344133
1-ethyl-3-(2-methoxyethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110939989
2-[3-(azepan-1-yl)propyl]-1-[2-(benzenesulfonyl)ethyl]-3-ethylguanidine
CID 111325516
1-ethyl-2-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111781964
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111373729) is 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine is CCN/C(=N\CCCCN1CCCC1)NCCSc1ccccc1.
What is the InChIKey of 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is RAYBRXSPQDKUEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4S/c1-2-20-19(21-12-6-7-14-23-15-8-9-16-23)22-13-17-24-18-10-4-3-5-11-18/h3-5,10-11H,2,6-9,12-17H2,1H3,(H2,20,21,22).
What are the key properties of 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine?
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 348.56 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111373729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).