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

C20H29IN4S — CID 111852675

IUPAC1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C20H28N4S.HI/c1-3-21-19(22-13-18-16(2)24-15-25-18)23-14-20(11-7-8-12-20)17-9-5-4-6-10-17;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyCNIDGVGOLGALAT-UHFFFAOYSA-N
MW484.45 g/mol
LogP4.64
Rot. Bonds6

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

1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111852675) has the molecular formula C20H29IN4S and a molecular weight of 484.45 g/mol. Its IUPAC name is 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111852675
Molecular FormulaC20H29IN4S
Molecular Weight484.45 g/mol
Exact Mass484.12
IUPAC Name1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1scnc1C)NCC1(c2ccccc2)CCCC1.I
InChIInChI=1S/C20H28N4S.HI/c1-3-21-19(22-13-18-16(2)24-15-25-18)23-14-20(11-7-8-12-20)17-9-5-4-6-10-17;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyCNIDGVGOLGALAT-UHFFFAOYSA-N
XLogP4.64
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.45
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 109477370
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111854882
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856690
1-ethyl-3-[(1-phenylcyclopropyl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111260313
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(3-phenylpropyl)guanidine
CID 111198604
4-[[[ethylamino-[(1-phenylcyclopentyl)methylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111852467
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852857
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111016231
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111606558
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111998337
N-[2-[[N-ethyl-N'-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 111855252
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111852465

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide (CID 111852675) is 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1scnc1C)NCC1(c2ccccc2)CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is CNIDGVGOLGALAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4S.HI/c1-3-21-19(22-13-18-16(2)24-15-25-18)23-14-20(11-7-8-12-20)17-9-5-4-6-10-17;/h4-6,9-10,15H,3,7-8,11-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 484.45 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111852675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).