1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H23IN4O2S2 — CID 111940134

IUPAC1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NCc1ccsc1.I
InChIInChI=1S/C17H22N4O2S2.HI/c1-18-17(20-11-14-8-9-24-12-14)19-10-13-2-6-16(7-3-13)25(22,23)21-15-4-5-15;/h2-3,6-9,12,15,21H,4-5,10-11H2,1H3,(H2,18,19,20);1H
InChIKeyXFARATZLTQQMTP-UHFFFAOYSA-N
MW506.44 g/mol
LogP2.67
Rot. Bonds7

About 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940134) has the molecular formula C17H23IN4O2S2 and a molecular weight of 506.44 g/mol. Its IUPAC name is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111940134
Molecular FormulaC17H23IN4O2S2
Molecular Weight506.44 g/mol
Exact Mass506.03
IUPAC Name1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NCc1ccsc1.I
InChIInChI=1S/C17H22N4O2S2.HI/c1-18-17(20-11-14-8-9-24-12-14)19-10-13-2-6-16(7-3-13)25(22,23)21-15-4-5-15;/h2-3,6-9,12,15,21H,4-5,10-11H2,1H3,(H2,18,19,20);1H
InChIKeyXFARATZLTQQMTP-UHFFFAOYSA-N
XLogP2.67
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 52.67
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110917458
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266714
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939018
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895843
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111609854
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(2-ethylhexyl)-2-methylguanidine;hydroiodide
CID 111127768
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237570
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111386653
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111939421
1-[3-(azepan-1-yl)propyl]-3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111325414
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855201
2-methyl-1-[(4-nitrophenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939736

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940134) is 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NC2CC2)cc1)NCc1ccsc1.I.
What is the InChIKey of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is XFARATZLTQQMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2.HI/c1-18-17(20-11-14-8-9-24-12-14)19-10-13-2-6-16(7-3-13)25(22,23)21-15-4-5-15;/h2-3,6-9,12,15,21H,4-5,10-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 506.44 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).