1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

C20H35N5S — CID 111344175

IUPAC1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCSC
InChIInChI=1S/C20H35N5S/c1-3-21-20(23-12-18-26-2)22-11-7-8-13-24-14-16-25(17-15-24)19-9-5-4-6-10-19/h4-6,9-10H,3,7-8,11-18H2,1-2H3,(H2,21,22,23)
InChIKeyRVDIGKVVELABEU-UHFFFAOYSA-N
MW377.60 g/mol
LogP2.51
Rot. Bonds10

About 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine

1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (PubChem CID 111344175) has the molecular formula C20H35N5S and a molecular weight of 377.60 g/mol. Its IUPAC name is 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
PubChem CID111344175
Molecular FormulaC20H35N5S
Molecular Weight377.60 g/mol
Exact Mass377.26
IUPAC Name1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
SMILESCCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCSC
InChIInChI=1S/C20H35N5S/c1-3-21-20(23-12-18-26-2)22-11-7-8-13-24-14-16-25(17-15-24)19-9-5-4-6-10-19/h4-6,9-10H,3,7-8,11-18H2,1-2H3,(H2,21,22,23)
InChIKeyRVDIGKVVELABEU-UHFFFAOYSA-N
XLogP2.51
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-(4-benzylpiperazin-1-yl)propyl]-1-ethyl-3-(2-methylsulfanylethyl)guanidine
CID 111344133
1-ethyl-3-(2-methoxyethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110940489
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111933328
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111406620
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111280460
1-ethyl-3-(2-phenylsulfanylethyl)-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111373729
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111532987
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111280090
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111607546
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 109417518
N-tert-butyl-2-[[ethylamino-[4-(4-phenylpiperazin-1-yl)butylamino]methylidene]amino]acetamide
CID 111383323
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111190517

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine (CID 111344175) is 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is CCN/C(=N\CCCCN1CCN(c2ccccc2)CC1)NCCSC.
What is the InChIKey of 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
The InChIKey is RVDIGKVVELABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5S/c1-3-21-20(23-12-18-26-2)22-11-7-8-13-24-14-16-25(17-15-24)19-9-5-4-6-10-19/h4-6,9-10H,3,7-8,11-18H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine?
1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine has a molecular weight of 377.60 g/mol, XLogP of 2.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methylsulfanylethyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine is sourced from PubChem (CID 111344175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).