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

C16H31IN6S — CID 111533926

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCCN2CCCN(C)CC2)s1.I
InChIInChI=1S/C16H30N6S.HI/c1-4-14-12-19-15(23-14)13-20-16(17-2)18-6-9-22-8-5-7-21(3)10-11-22;/h12H,4-11,13H2,1-3H3,(H2,17,18,20);1H
InChIKeyMPNXPQUUGOZHGA-UHFFFAOYSA-N
MW466.44 g/mol
LogP1.63
Rot. Bonds6

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111533926) has the molecular formula C16H31IN6S and a molecular weight of 466.44 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
PubChem CID111533926
Molecular FormulaC16H31IN6S
Molecular Weight466.44 g/mol
Exact Mass466.14
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCCN2CCCN(C)CC2)s1.I
InChIInChI=1S/C16H30N6S.HI/c1-4-14-12-19-15(23-14)13-20-16(17-2)18-6-9-22-8-5-7-21(3)10-11-22;/h12H,4-11,13H2,1-3H3,(H2,17,18,20);1H
InChIKeyMPNXPQUUGOZHGA-UHFFFAOYSA-N
XLogP1.63
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 51.63
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-[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
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534222
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111534248
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-methylguanidine
CID 111533879
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
tert-butyl 4-[2-[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111535871
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111534886
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524954
1-[2-(cyclohexen-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512457
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416732
1-[2-[ethyl(methyl)amino]ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535925
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111531595

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 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) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCCN2CCCN(C)CC2)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is MPNXPQUUGOZHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N6S.HI/c1-4-14-12-19-15(23-14)13-20-16(17-2)18-6-9-22-8-5-7-21(3)10-11-22;/h12H,4-11,13H2,1-3H3,(H2,17,18,20);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 466.44 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111533926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).