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

C18H22ClIN6S — CID 119151660

IUPAC1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccc(Cl)cc2)c(C)s1)NCc1ccnn1C.I
InChIInChI=1S/C18H21ClN6S.HI/c1-12-17(13-4-6-14(19)7-5-13)24-16(26-12)11-22-18(20-2)21-10-15-8-9-23-25(15)3;/h4-9H,10-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyQSCIECXERDXYEM-UHFFFAOYSA-N
MW516.84 g/mol
LogP3.99
Rot. Bonds5

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

1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 119151660) has the molecular formula C18H22ClIN6S and a molecular weight of 516.84 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID119151660
Molecular FormulaC18H22ClIN6S
Molecular Weight516.84 g/mol
Exact Mass516.04
IUPAC Name1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(-c2ccc(Cl)cc2)c(C)s1)NCc1ccnn1C.I
InChIInChI=1S/C18H21ClN6S.HI/c1-12-17(13-4-6-14(19)7-5-13)24-16(26-12)11-22-18(20-2)21-10-15-8-9-23-25(15)3;/h4-9H,10-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyQSCIECXERDXYEM-UHFFFAOYSA-N
XLogP3.99
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.84
LogP ≤ 53.99
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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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 119151660) is 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nc(-c2ccc(Cl)cc2)c(C)s1)NCc1ccnn1C.I.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is QSCIECXERDXYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S.HI/c1-12-17(13-4-6-14(19)7-5-13)24-16(26-12)11-22-18(20-2)21-10-15-8-9-23-25(15)3;/h4-9H,10-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 516.84 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119151660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).