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

C14H21IN4S2 — CID 111775485

IUPAC1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1sc(C)nc1C.I
InChIInChI=1S/C14H20N4S2.HI/c1-10-13(20-11(2)18-10)9-17-14(15-3)16-7-6-12-5-4-8-19-12;/h4-5,8H,6-7,9H2,1-3H3,(H2,15,16,17);1H
InChIKeyXJZMESWJRDWJNA-UHFFFAOYSA-N
MW436.39 g/mol
LogP3.35
Rot. Bonds5

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

1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111775485) has the molecular formula C14H21IN4S2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111775485
Molecular FormulaC14H21IN4S2
Molecular Weight436.39 g/mol
Exact Mass436.03
IUPAC Name1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccs1)NCc1sc(C)nc1C.I
InChIInChI=1S/C14H20N4S2.HI/c1-10-13(20-11(2)18-10)9-17-14(15-3)16-7-6-12-5-4-8-19-12;/h4-5,8H,6-7,9H2,1-3H3,(H2,15,16,17);1H
InChIKeyXJZMESWJRDWJNA-UHFFFAOYSA-N
XLogP3.35
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.39
LogP ≤ 53.35
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

2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349774
1-benzyl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 110954188
2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111516658
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350315
1-butyl-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 111772592
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-pentylguanidine
CID 111772096
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349158
1-[2-(tert-butylamino)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111766480
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349464
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350194
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762100
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 109402653

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111775485) is 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1cccs1)NCc1sc(C)nc1C.I.
What is the InChIKey of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is XJZMESWJRDWJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4S2.HI/c1-10-13(20-11(2)18-10)9-17-14(15-3)16-7-6-12-5-4-8-19-12;/h4-5,8H,6-7,9H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 436.39 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111775485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).