1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

C17H26N4S — CID 111068517

IUPAC1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1CCC1
InChIInChI=1S/C17H26N4S/c18-17(19-12-14-2-1-3-14)20-13-15-4-6-16(7-5-15)21-8-10-22-11-9-21/h4-7,14H,1-3,8-13H2,(H3,18,19,20)
InChIKeyOLYGTEBPWKOCHW-UHFFFAOYSA-N
MW318.49 g/mol
LogP2.44
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine

1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111068517) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID111068517
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC Name1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESN/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1CCC1
InChIInChI=1S/C17H26N4S/c18-17(19-12-14-2-1-3-14)20-13-15-4-6-16(7-5-15)21-8-10-22-11-9-21/h4-7,14H,1-3,8-13H2,(H3,18,19,20)
InChIKeyOLYGTEBPWKOCHW-UHFFFAOYSA-N
XLogP2.44
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 52.44
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-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
1-(cyclobutylmethyl)-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047028
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(cyclobutylmethyl)guanidine
CID 111049228
1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068488
4-[[[amino-(cyclobutylmethylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide
CID 111048600
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039023
1-cyclopentyl-3-ethyl-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 110992225
1-(2-methoxyphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068454
1-(cyclobutylmethyl)-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111040089
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 111068517) is 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is N/C(=N\Cc1ccc(N2CCSCC2)cc1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is OLYGTEBPWKOCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S/c18-17(19-12-14-2-1-3-14)20-13-15-4-6-16(7-5-15)21-8-10-22-11-9-21/h4-7,14H,1-3,8-13H2,(H3,18,19,20).
What are the key properties of 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 318.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111068517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).