2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C16H22IN7S2 — CID 111708090

IUPAC2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-c2csc(C)n2)s1)NCc1ncnn1C.I
InChIInChI=1S/C16H21N7S2.HI/c1-11-22-13(9-24-11)14-5-4-12(25-14)6-7-18-16(17-2)19-8-15-20-10-21-23(15)3;/h4-5,9-10H,6-8H2,1-3H3,(H2,17,18,19);1H
InChIKeyCKCUBGPHVDDIJA-UHFFFAOYSA-N
MW503.44 g/mol
LogP2.83
Rot. Bonds6

About 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111708090) has the molecular formula C16H22IN7S2 and a molecular weight of 503.44 g/mol. Its IUPAC name is 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111708090
Molecular FormulaC16H22IN7S2
Molecular Weight503.44 g/mol
Exact Mass503.04
IUPAC Name2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-c2csc(C)n2)s1)NCc1ncnn1C.I
InChIInChI=1S/C16H21N7S2.HI/c1-11-22-13(9-24-11)14-5-4-12(25-14)6-7-18-16(17-2)19-8-15-20-10-21-23(15)3;/h4-5,9-10H,6-8H2,1-3H3,(H2,17,18,19);1H
InChIKeyCKCUBGPHVDDIJA-UHFFFAOYSA-N
XLogP2.83
TPSA80.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 111594513
1-tert-butyl-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine
CID 110966972
2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616869
tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883812
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 111878462
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine
CID 111313918
1-ethyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111906665
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111704928
2-methyl-1-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705041
N-methyl-3-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]benzamide
CID 111633859
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-nonylguanidine
CID 111708115
1-hexyl-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706031

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111708090) is 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-c2csc(C)n2)s1)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CKCUBGPHVDDIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7S2.HI/c1-11-22-13(9-24-11)14-5-4-12(25-14)6-7-18-16(17-2)19-8-15-20-10-21-23(15)3;/h4-5,9-10H,6-8H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 503.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111708090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).