1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C17H33IN6S — CID 109423981

IUPAC1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CN1CCN(C)CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H32N6S.HI/c1-14(11-23-8-6-21(4)7-9-23)10-19-17(18-3)22(5)12-16-13-24-15(2)20-16;/h13-14H,6-12H2,1-5H3,(H,18,19);1H
InChIKeyBIIVXRKYIIUQBE-UHFFFAOYSA-N
MW480.46 g/mol
LogP1.96
Rot. Bonds6

About 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109423981) has the molecular formula C17H33IN6S and a molecular weight of 480.46 g/mol. Its IUPAC name is 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109423981
Molecular FormulaC17H33IN6S
Molecular Weight480.46 g/mol
Exact Mass480.15
IUPAC Name1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC(C)CN1CCN(C)CC1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C17H32N6S.HI/c1-14(11-23-8-6-21(4)7-9-23)10-19-17(18-3)22(5)12-16-13-24-15(2)20-16;/h13-14H,6-12H2,1-5H3,(H,18,19);1H
InChIKeyBIIVXRKYIIUQBE-UHFFFAOYSA-N
XLogP1.96
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
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-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424072
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109422097
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423547
3-[2-(2,3-dihydroindol-1-yl)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421567
1-[(4-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111293337
1,2-dimethyl-3-(4-methyl-2-morpholin-4-ylpentyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420865
3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423465
1-[(2-bromophenyl)methyl]-1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111276285
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5-piperidin-1-ylpentyl)guanidine
CID 109424972
3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424481
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422972

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109423981) is 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC(C)CN1CCN(C)CC1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is BIIVXRKYIIUQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6S.HI/c1-14(11-23-8-6-21(4)7-9-23)10-19-17(18-3)22(5)12-16-13-24-15(2)20-16;/h13-14H,6-12H2,1-5H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 480.46 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109423981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).