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

C18H35IN6S — CID 111532098

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCCN2CCCN(C)CC2)s1.I
InChIInChI=1S/C18H34N6S.HI/c1-4-16-15-22-17(25-16)7-9-21-18(19-2)20-8-5-11-24-12-6-10-23(3)13-14-24;/h15H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyFCKIKWKLOQGJAH-UHFFFAOYSA-N
MW494.49 g/mol
LogP2.06
Rot. Bonds8

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

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111532098) has the molecular formula C18H35IN6S and a molecular weight of 494.49 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
PubChem CID111532098
Molecular FormulaC18H35IN6S
Molecular Weight494.49 g/mol
Exact Mass494.17
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCCCN2CCCN(C)CC2)s1.I
InChIInChI=1S/C18H34N6S.HI/c1-4-16-15-22-17(25-16)7-9-21-18(19-2)20-8-5-11-24-12-6-10-23(3)13-14-24;/h15H,4-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyFCKIKWKLOQGJAH-UHFFFAOYSA-N
XLogP2.06
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.49
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111533926
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111531595
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111532663
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111510323
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899370
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111534886
2-methyl-1-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-3-pentylguanidine
CID 111130294
1-[(1-ethylpiperidin-3-yl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531705
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 111516386
1-[2-(3,5-dimethylphenyl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111649262

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide (CID 111532098) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NCCCN2CCCN(C)CC2)s1.I.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is FCKIKWKLOQGJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6S.HI/c1-4-16-15-22-17(25-16)7-9-21-18(19-2)20-8-5-11-24-12-6-10-23(3)13-14-24;/h15H,4-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 494.49 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111532098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).