1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

C18H30N4S — CID 110945664

IUPAC1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NC(C)CC
InChIInChI=1S/C18H30N4S/c1-4-15(3)21-18(19-5-2)20-14-16-6-8-17(9-7-16)22-10-12-23-13-11-22/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyZOCPLTBDEBYOBG-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.09
Rot. Bonds6

About 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 110945664) has the molecular formula C18H30N4S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID110945664
Molecular FormulaC18H30N4S
Molecular Weight334.53 g/mol
Exact Mass334.22
IUPAC Name1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NC(C)CC
InChIInChI=1S/C18H30N4S/c1-4-15(3)21-18(19-5-2)20-14-16-6-8-17(9-7-16)22-10-12-23-13-11-22/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21)
InChIKeyZOCPLTBDEBYOBG-UHFFFAOYSA-N
XLogP3.09
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-propan-2-yl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111126434
1-cyclopentyl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992225
1-ethyl-3-(2-methylcyclopropyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111961558
1-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471904
N-tert-butyl-2-[[N-ethyl-N'-[(4-thiomorpholin-4-ylphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111383748
1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110945804
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111791998
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111789313
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111535277
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111142743
1-ethyl-3-heptan-2-yl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine;hydroiodide
CID 111195607
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111902232

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 110945664) is 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCSCC2)cc1)NC(C)CC.
What is the InChIKey of 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is ZOCPLTBDEBYOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S/c1-4-15(3)21-18(19-5-2)20-14-16-6-8-17(9-7-16)22-10-12-23-13-11-22/h6-9,15H,4-5,10-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 334.53 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 110945664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).