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

C18H28IN5S2 — CID 111771615

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)c(C)s1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C18H27N5S2.HI/c1-13-14(2)25-17(22-13)12-21-18(19-3)20-11-15(16-7-6-10-24-16)23-8-4-5-9-23;/h6-7,10,15H,4-5,8-9,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyUVTHFTWTTXUZNL-UHFFFAOYSA-N
MW505.50 g/mol
LogP3.94
Rot. Bonds6

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

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111771615) has the molecular formula C18H28IN5S2 and a molecular weight of 505.50 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111771615
Molecular FormulaC18H28IN5S2
Molecular Weight505.50 g/mol
Exact Mass505.08
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)c(C)s1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C18H27N5S2.HI/c1-13-14(2)25-17(22-13)12-21-18(19-3)20-11-15(16-7-6-10-24-16)23-8-4-5-9-23;/h6-7,10,15H,4-5,8-9,11-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyUVTHFTWTTXUZNL-UHFFFAOYSA-N
XLogP3.94
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.94
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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111775030
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617836
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012451
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109401032
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111787821
2-methyl-1-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111791418
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012254
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
2-methyl-1-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111510106
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(quinolin-4-ylmethyl)guanidine
CID 111968237
1-tert-butyl-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110966268

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111771615) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCc1nc(C)c(C)s1)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is UVTHFTWTTXUZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5S2.HI/c1-13-14(2)25-17(22-13)12-21-18(19-3)20-11-15(16-7-6-10-24-16)23-8-4-5-9-23;/h6-7,10,15H,4-5,8-9,11-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 505.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111771615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).