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

C13H21IN6S — CID 111350415

IUPAC1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N/C)NCCc1cccs1.I
InChIInChI=1S/C13H20N6S.HI/c1-3-19-10-17-18-12(19)9-16-13(14-2)15-7-6-11-5-4-8-20-11;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,15,16);1H
InChIKeyWYFMMYACDIGGPS-UHFFFAOYSA-N
MW420.32 g/mol
LogP1.89
Rot. Bonds6

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111350415) has the molecular formula C13H21IN6S and a molecular weight of 420.32 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111350415
Molecular FormulaC13H21IN6S
Molecular Weight420.32 g/mol
Exact Mass420.06
IUPAC Name1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N/C)NCCc1cccs1.I
InChIInChI=1S/C13H20N6S.HI/c1-3-19-10-17-18-12(19)9-16-13(14-2)15-7-6-11-5-4-8-20-11;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,15,16);1H
InChIKeyWYFMMYACDIGGPS-UHFFFAOYSA-N
XLogP1.89
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 51.89
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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Related Compounds

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350416
2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111065921
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111892250
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350194
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350505
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350737
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111350415) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCn1cnnc1CN/C(=N/C)NCCc1cccs1.I.
What is the InChIKey of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is WYFMMYACDIGGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S.HI/c1-3-19-10-17-18-12(19)9-16-13(14-2)15-7-6-11-5-4-8-20-11;/h4-5,8,10H,3,6-7,9H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 420.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111350415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).