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

C13H21IN6OS — CID 119141956

IUPAC1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(C)s1)NCC(O)c1cnn(C)c1.I
InChIInChI=1S/C13H20N6OS.HI/c1-9-15-5-11(21-9)6-16-13(14-2)17-7-12(20)10-4-18-19(3)8-10;/h4-5,8,12,20H,6-7H2,1-3H3,(H2,14,16,17);1H
InChIKeyJPILRVHOYGIQNC-UHFFFAOYSA-N
MW436.32 g/mol
LogP1.20
Rot. Bonds5

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

1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 119141956) has the molecular formula C13H21IN6OS and a molecular weight of 436.32 g/mol. Its IUPAC name is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID119141956
Molecular FormulaC13H21IN6OS
Molecular Weight436.32 g/mol
Exact Mass436.05
IUPAC Name1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1cnc(C)s1)NCC(O)c1cnn(C)c1.I
InChIInChI=1S/C13H20N6OS.HI/c1-9-15-5-11(21-9)6-16-13(14-2)17-7-12(20)10-4-18-19(3)8-10;/h4-5,8,12,20H,6-7H2,1-3H3,(H2,14,16,17);1H
InChIKeyJPILRVHOYGIQNC-UHFFFAOYSA-N
XLogP1.20
TPSA87.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(5-chlorothiophen-2-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141942
1-(2-bromoprop-2-enyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119142006
1-(cyclopropylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 119141995
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227976
1-[(2-bromo-5-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141958
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119141938
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416732
1-(cyclopropylmethyl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111868293
1-(3,3-diphenylpropyl)-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111233819
2-methyl-1-(4-methylpentyl)-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111942934
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 109468548
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673387

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 119141956) is 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1cnc(C)s1)NCC(O)c1cnn(C)c1.I.
What is the InChIKey of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is JPILRVHOYGIQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6OS.HI/c1-9-15-5-11(21-9)6-16-13(14-2)17-7-12(20)10-4-18-19(3)8-10;/h4-5,8,12,20H,6-7H2,1-3H3,(H2,14,16,17);1H.
What are the key properties of 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.32 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119141956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).