1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

C18H25IN4O3S2 — CID 111064253

IUPAC1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1C.I
InChIInChI=1S/C18H24N4O3S2.HI/c1-13-3-4-15(11-14(13)2)21-18(19)20-12-16-5-6-17(26-16)27(23,24)22-7-9-25-10-8-22;/h3-6,11H,7-10,12H2,1-2H3,(H3,19,20,21);1H
InChIKeyVGUCZXSRSJBXRB-UHFFFAOYSA-N
MW536.46 g/mol
LogP2.93
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide

1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111064253) has the molecular formula C18H25IN4O3S2 and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111064253
Molecular FormulaC18H25IN4O3S2
Molecular Weight536.46 g/mol
Exact Mass536.04
IUPAC Name1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1C.I
InChIInChI=1S/C18H24N4O3S2.HI/c1-13-3-4-15(11-14(13)2)21-18(19)20-12-16-5-6-17(26-16)27(23,24)22-7-9-25-10-8-22;/h3-6,11H,7-10,12H2,1-2H3,(H3,19,20,21);1H
InChIKeyVGUCZXSRSJBXRB-UHFFFAOYSA-N
XLogP2.93
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111064253) is 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2ccc(S(=O)(=O)N3CCOCC3)s2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is VGUCZXSRSJBXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S2.HI/c1-13-3-4-15(11-14(13)2)21-18(19)20-12-16-5-6-17(26-16)27(23,24)22-7-9-25-10-8-22;/h3-6,11H,7-10,12H2,1-2H3,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111064253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).