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

C16H22N4O2S3 — CID 111676956

IUPAC2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCC(C)Sc1ccccc1
InChIInChI=1S/C16H22N4O2S3/c1-12(23-13-6-4-3-5-7-13)10-19-16(18-2)20-11-14-8-9-15(24-14)25(17,21)22/h3-9,12H,10-11H2,1-2H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyIGQVWKHDJUASJU-UHFFFAOYSA-N
MW398.58 g/mol
LogP2.24
Rot. Bonds7

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

2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 111676956) has the molecular formula C16H22N4O2S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID111676956
Molecular FormulaC16H22N4O2S3
Molecular Weight398.58 g/mol
Exact Mass398.09
IUPAC Name2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCC(C)Sc1ccccc1
InChIInChI=1S/C16H22N4O2S3/c1-12(23-13-6-4-3-5-7-13)10-19-16(18-2)20-11-14-8-9-15(24-14)25(17,21)22/h3-9,12H,10-11H2,1-2H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyIGQVWKHDJUASJU-UHFFFAOYSA-N
XLogP2.24
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-diphenylpropyl)-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 109389816
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111010972
2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 110978327
2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264556
2-methyl-1-(2-phenylsulfanylpropyl)-3-propylguanidine
CID 111496120
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111892395
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111987252
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676977
2-methyl-1-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111465730
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111901495
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 111676956) is 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCC(C)Sc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is IGQVWKHDJUASJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S3/c1-12(23-13-6-4-3-5-7-13)10-19-16(18-2)20-11-14-8-9-15(24-14)25(17,21)22/h3-9,12H,10-11H2,1-2H3,(H2,17,21,22)(H2,18,19,20).
What are the key properties of 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 398.58 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111676956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).