2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

C16H25IN4O2S — CID 119149005

IUPAC2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I
InChIInChI=1S/C16H24N4O2S.HI/c1-6-11-18-16(17-4)19-12-14-7-9-15(10-8-14)23(21,22)20(5)13(2)3;/h1,7-10,13H,11-12H2,2-5H3,(H2,17,18,19);1H
InChIKeyOEEXTLYEIACDHM-UHFFFAOYSA-N
MW464.37 g/mol
LogP1.63
Rot. Bonds6

About 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide

2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (PubChem CID 119149005) has the molecular formula C16H25IN4O2S and a molecular weight of 464.37 g/mol. Its IUPAC name is 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
PubChem CID119149005
Molecular FormulaC16H25IN4O2S
Molecular Weight464.37 g/mol
Exact Mass464.07
IUPAC Name2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
SMILESC#CCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I
InChIInChI=1S/C16H24N4O2S.HI/c1-6-11-18-16(17-4)19-12-14-7-9-15(10-8-14)23(21,22)20(5)13(2)3;/h1,7-10,13H,11-12H2,2-5H3,(H2,17,18,19);1H
InChIKeyOEEXTLYEIACDHM-UHFFFAOYSA-N
XLogP1.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide 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-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111150441
1-butyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111150442
1-(2-ethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111890915
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111939421
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111204281
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111417005
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111711370
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111217668
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 111356307
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111676977
1-cyclopentyl-2-methyl-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 110989791
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111971608

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide (CID 119149005) is 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is C#CCN/C(=N\C)NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1.I.
What is the InChIKey of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
The InChIKey is OEEXTLYEIACDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2S.HI/c1-6-11-18-16(17-4)19-12-14-7-9-15(10-8-14)23(21,22)20(5)13(2)3;/h1,7-10,13H,11-12H2,2-5H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide?
2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide has a molecular weight of 464.37 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide is sourced from PubChem (CID 119149005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).