1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C20H34N4OS2 — CID 111827035

IUPAC1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCSC1(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)CCOCC1
InChIInChI=1S/C20H34N4OS2/c1-3-27-20(8-12-25-13-9-20)16-23-19(21-2)22-15-17(18-7-6-14-26-18)24-10-4-5-11-24/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3,(H2,21,22,23)
InChIKeyCAAJKQXUWGJDBB-UHFFFAOYSA-N
MW410.65 g/mol
LogP3.35
Rot. Bonds8

About 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111827035) has the molecular formula C20H34N4OS2 and a molecular weight of 410.65 g/mol. Its IUPAC name is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111827035
Molecular FormulaC20H34N4OS2
Molecular Weight410.65 g/mol
Exact Mass410.22
IUPAC Name1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCSC1(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)CCOCC1
InChIInChI=1S/C20H34N4OS2/c1-3-27-20(8-12-25-13-9-20)16-23-19(21-2)22-15-17(18-7-6-14-26-18)24-10-4-5-11-24/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3,(H2,21,22,23)
InChIKeyCAAJKQXUWGJDBB-UHFFFAOYSA-N
XLogP3.35
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.65
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-ethylsulfanyloxan-4-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111827027
2-methyl-1-(2-methyl-3-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111834334
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012343
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284361
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012880
1-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111008247
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011892
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111283703
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111827035) is 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCSC1(CN/C(=N/C)NCC(c2cccs2)N2CCCC2)CCOCC1.
What is the InChIKey of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is CAAJKQXUWGJDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS2/c1-3-27-20(8-12-25-13-9-20)16-23-19(21-2)22-15-17(18-7-6-14-26-18)24-10-4-5-11-24/h6-7,14,17H,3-5,8-13,15-16H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 410.65 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylsulfanyloxan-4-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111827035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).