1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C13H20IN5S — CID 111066876

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCn1cc(CCN/C(N)=N/CCc2cccs2)cn1.I
InChIInChI=1S/C13H19N5S.HI/c1-18-10-11(9-17-18)4-6-15-13(14)16-7-5-12-3-2-8-19-12;/h2-3,8-10H,4-7H2,1H3,(H3,14,15,16);1H
InChIKeyKWMWJEPHGYCYRL-UHFFFAOYSA-N
MW405.31 g/mol
LogP1.79
Rot. Bonds6

About 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111066876) has the molecular formula C13H20IN5S and a molecular weight of 405.31 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111066876
Molecular FormulaC13H20IN5S
Molecular Weight405.31 g/mol
Exact Mass405.05
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCn1cc(CCN/C(N)=N/CCc2cccs2)cn1.I
InChIInChI=1S/C13H19N5S.HI/c1-18-10-11(9-17-18)4-6-15-13(14)16-7-5-12-3-2-8-19-12;/h2-3,8-10H,4-7H2,1H3,(H3,14,15,16);1H
InChIKeyKWMWJEPHGYCYRL-UHFFFAOYSA-N
XLogP1.79
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349001
1-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111039657
2-hexyl-1-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066864
2-butyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111023170
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258452
methyl 3-[[N'-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111063902
N-[2-(1-methylpyrazol-4-yl)ethyl]-1-thiophen-2-ylpropan-2-amine
CID 103778177
2-pentyl-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111022609
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
CID 122132063
1-[2-(2-chlorophenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111044377
2-[4-(4-methylpiperazin-1-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111060171

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111066876) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is Cn1cc(CCN/C(N)=N/CCc2cccs2)cn1.I.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is KWMWJEPHGYCYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5S.HI/c1-18-10-11(9-17-18)4-6-15-13(14)16-7-5-12-3-2-8-19-12;/h2-3,8-10H,4-7H2,1H3,(H3,14,15,16);1H.
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 405.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111066876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).