2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

C12H22N4O2S2 — CID 110978327

IUPAC2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCCC(C)C)NCc1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C12H22N4O2S2/c1-9(2)6-7-15-12(14-3)16-8-10-4-5-11(19-10)20(13,17)18/h4-5,9H,6-8H2,1-3H3,(H2,13,17,18)(H2,14,15,16)
InChIKeyHRMFUCOWVQUCOT-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.11
Rot. Bonds6

About 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 110978327) has the molecular formula C12H22N4O2S2 and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID110978327
Molecular FormulaC12H22N4O2S2
Molecular Weight318.47 g/mol
Exact Mass318.12
IUPAC Name2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCCC(C)C)NCc1ccc(S(N)(=O)=O)s1
InChIInChI=1S/C12H22N4O2S2/c1-9(2)6-7-15-12(14-3)16-8-10-4-5-11(19-10)20(13,17)18/h4-5,9H,6-8H2,1-3H3,(H2,13,17,18)(H2,14,15,16)
InChIKeyHRMFUCOWVQUCOT-UHFFFAOYSA-N
XLogP1.11
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.11
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

2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111676956
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111892395
2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295244
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264556
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111010972
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111901495
1-(2,3-diphenylpropyl)-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 109389816
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352
2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111579597
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111398427
2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 119150928

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 110978327) is 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is C/N=C(\NCCC(C)C)NCc1ccc(S(N)(=O)=O)s1.
What is the InChIKey of 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is HRMFUCOWVQUCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2S2/c1-9(2)6-7-15-12(14-3)16-8-10-4-5-11(19-10)20(13,17)18/h4-5,9H,6-8H2,1-3H3,(H2,13,17,18)(H2,14,15,16).
What are the key properties of 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 318.47 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 110978327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).