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

C13H21IN6S — CID 111955104

IUPAC1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCc1scnc1C.I
InChIInChI=1S/C13H20N6S.HI/c1-4-14-13(15-7-11-5-6-18-19(11)3)16-8-12-10(2)17-9-20-12;/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16);1H
InChIKeyNNVKBLGBDXQOGP-UHFFFAOYSA-N
MW420.32 g/mol
LogP2.06
Rot. Bonds5

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

1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111955104) has the molecular formula C13H21IN6S and a molecular weight of 420.32 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111955104
Molecular FormulaC13H21IN6S
Molecular Weight420.32 g/mol
Exact Mass420.06
IUPAC Name1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCc1scnc1C.I
InChIInChI=1S/C13H20N6S.HI/c1-4-14-13(15-7-11-5-6-18-19(11)3)16-8-12-10(2)17-9-20-12;/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16);1H
InChIKeyNNVKBLGBDXQOGP-UHFFFAOYSA-N
XLogP2.06
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.32
LogP ≤ 52.06
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

1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981664
2-benzyl-1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110953727
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345102
1-(3,3-dimethylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111878138
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-pentylguanidine
CID 111128285
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111955705
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956450
1-[3-(dimethylamino)propyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954310
1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956046
1-ethyl-3-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954812
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111954899

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111955104) is 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCc1scnc1C.I.
What is the InChIKey of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is NNVKBLGBDXQOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S.HI/c1-4-14-13(15-7-11-5-6-18-19(11)3)16-8-12-10(2)17-9-20-12;/h5-6,9H,4,7-8H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 420.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111955104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).