2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide

C16H23IN4O2S2 — CID 119942646

IUPAC2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCNS(=O)(=O)c2cc(C)sc2C)c1.I
InChIInChI=1S/C16H22N4O2S2.HI/c1-11-5-4-6-14(9-11)20-16(17)18-7-8-19-24(21,22)15-10-12(2)23-13(15)3;/h4-6,9-10,19H,7-8H2,1-3H3,(H3,17,18,20);1H
InChIKeyNRZPNPOOUQEEDY-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.00
Rot. Bonds6

About 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 119942646) has the molecular formula C16H23IN4O2S2 and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID119942646
Molecular FormulaC16H23IN4O2S2
Molecular Weight494.42 g/mol
Exact Mass494.03
IUPAC Name2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CCNS(=O)(=O)c2cc(C)sc2C)c1.I
InChIInChI=1S/C16H22N4O2S2.HI/c1-11-5-4-6-14(9-11)20-16(17)18-7-8-19-24(21,22)15-10-12(2)23-13(15)3;/h4-6,9-10,19H,7-8H2,1-3H3,(H3,17,18,20);1H
InChIKeyNRZPNPOOUQEEDY-UHFFFAOYSA-N
XLogP3.00
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
2-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111043793
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111043823
1-(3-methylphenyl)-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111045993
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111074876
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
3-[[amino-(3-methylanilino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068179
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-1-phenylguanidine;hydroiodide
CID 110917114

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 119942646) is 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CCNS(=O)(=O)c2cc(C)sc2C)c1.I.
What is the InChIKey of 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is NRZPNPOOUQEEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S2.HI/c1-11-5-4-6-14(9-11)20-16(17)18-7-8-19-24(21,22)15-10-12(2)23-13(15)3;/h4-6,9-10,19H,7-8H2,1-3H3,(H3,17,18,20);1H.
What are the key properties of 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 119942646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).