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

C16H25IN6S — CID 111932969

IUPAC1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C16H24N6S.HI/c1-12-21-14(11-23-12)6-8-19-16(17-2)20-10-13-5-7-18-15(9-13)22(3)4;/h5,7,9,11H,6,8,10H2,1-4H3,(H2,17,19,20);1H
InChIKeyBLLSGHDEFFWOBX-UHFFFAOYSA-N
MW460.39 g/mol
LogP2.44
Rot. Bonds6

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

1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111932969) has the molecular formula C16H25IN6S and a molecular weight of 460.39 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111932969
Molecular FormulaC16H25IN6S
Molecular Weight460.39 g/mol
Exact Mass460.09
IUPAC Name1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1ccnc(N(C)C)c1.I
InChIInChI=1S/C16H24N6S.HI/c1-12-21-14(11-23-12)6-8-19-16(17-2)20-10-13-5-7-18-15(9-13)22(3)4;/h5,7,9,11H,6,8,10H2,1-4H3,(H2,17,19,20);1H
InChIKeyBLLSGHDEFFWOBX-UHFFFAOYSA-N
XLogP2.44
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 52.44
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

2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111933302
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933133
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934637
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933134
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230177
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934588
1-(isoquinolin-1-ylmethyl)-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111932762
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932507
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244873
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162104
2-methyl-1-[[3-(2-methylpropoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934474
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111932927

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111932969) is 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCc1ccnc(N(C)C)c1.I.
What is the InChIKey of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is BLLSGHDEFFWOBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6S.HI/c1-12-21-14(11-23-12)6-8-19-16(17-2)20-10-13-5-7-18-15(9-13)22(3)4;/h5,7,9,11H,6,8,10H2,1-4H3,(H2,17,19,20);1H.
What are the key properties of 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 460.39 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111932969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).