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

C18H23IN6S — CID 111524871

IUPAC2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ncc(C)s1.I
InChIInChI=1S/C18H22N6S.HI/c1-14-12-21-17(25-14)13-22-18(19-2)20-10-8-15-4-6-16(7-5-15)24-11-3-9-23-24;/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,19,20,22);1H
InChIKeyOXSFDUHDPQUUTA-UHFFFAOYSA-N
MW482.40 g/mol
LogP3.16
Rot. Bonds6

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

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111524871) has the molecular formula C18H23IN6S and a molecular weight of 482.40 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111524871
Molecular FormulaC18H23IN6S
Molecular Weight482.40 g/mol
Exact Mass482.07
IUPAC Name2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ncc(C)s1.I
InChIInChI=1S/C18H22N6S.HI/c1-14-12-21-17(25-14)13-22-18(19-2)20-10-8-15-4-6-16(7-5-15)24-11-3-9-23-24;/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,19,20,22);1H
InChIKeyOXSFDUHDPQUUTA-UHFFFAOYSA-N
XLogP3.16
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.40
LogP ≤ 53.16
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-phenylethyl)-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111134200
1,2-dimethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 110914587
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863789
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111169302
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111864062
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516922
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111519028
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863769
2-methyl-1-(4-methylpentyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863571
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111357901
1-[2-(4-cyclopentyloxyphenyl)ethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522593
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863549

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111524871) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(-n2cccn2)cc1)NCc1ncc(C)s1.I.
What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is OXSFDUHDPQUUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S.HI/c1-14-12-21-17(25-14)13-22-18(19-2)20-10-8-15-4-6-16(7-5-15)24-11-3-9-23-24;/h3-7,9,11-12H,8,10,13H2,1-2H3,(H2,19,20,22);1H.
What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 482.40 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111524871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).