1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C20H30N4O2S2 — CID 111956711

IUPAC1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)s1
InChIInChI=1S/C20H30N4O2S2/c1-5-18-10-11-19(27-18)13-23-20(21-4)22-12-16-6-8-17(9-7-16)14-28(25,26)24-15(2)3/h6-11,15,24H,5,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyNVWWCMQPKKLTSI-UHFFFAOYSA-N
MW422.62 g/mol
LogP3.00
Rot. Bonds9

About 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111956711) has the molecular formula C20H30N4O2S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111956711
Molecular FormulaC20H30N4O2S2
Molecular Weight422.62 g/mol
Exact Mass422.18
IUPAC Name1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCc1ccc(CN/C(=N\C)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)s1
InChIInChI=1S/C20H30N4O2S2/c1-5-18-10-11-19(27-18)13-23-20(21-4)22-12-16-6-8-17(9-7-16)14-28(25,26)24-15(2)3/h6-11,15,24H,5,12-14H2,1-4H3,(H2,21,22,23)
InChIKeyNVWWCMQPKKLTSI-UHFFFAOYSA-N
XLogP3.00
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000644
2-methyl-1-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968014
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111956678
1-[(5-ethylthiophen-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231050
1-[(4-cyanophenyl)methyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111957084
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111880629
N-ethyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111956581
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111901875
2-methyl-1-(2-phenoxyethyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111004817
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111956711) is 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is CCc1ccc(CN/C(=N\C)NCc2ccc(CS(=O)(=O)NC(C)C)cc2)s1.
What is the InChIKey of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is NVWWCMQPKKLTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S2/c1-5-18-10-11-19(27-18)13-23-20(21-4)22-12-16-6-8-17(9-7-16)14-28(25,26)24-15(2)3/h6-11,15,24H,5,12-14H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 422.62 g/mol, XLogP of 3.00, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111956711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).