3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

C17H28IN5S — CID 109402965

IUPAC3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)N(C)Cc1ccsc1.I
InChIInChI=1S/C17H27N5S.HI/c1-6-15-14(16(7-2)22(5)20-15)10-19-17(18-3)21(4)11-13-8-9-23-12-13;/h8-9,12H,6-7,10-11H2,1-5H3,(H,18,19);1H
InChIKeyPMDBZDJOABGCIY-UHFFFAOYSA-N
MW461.42 g/mol
LogP3.43
Rot. Bonds6

About 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide

3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109402965) has the molecular formula C17H28IN5S and a molecular weight of 461.42 g/mol. Its IUPAC name is 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID109402965
Molecular FormulaC17H28IN5S
Molecular Weight461.42 g/mol
Exact Mass461.11
IUPAC Name3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCc1nn(C)c(CC)c1CN/C(=N/C)N(C)Cc1ccsc1.I
InChIInChI=1S/C17H27N5S.HI/c1-6-15-14(16(7-2)22(5)20-15)10-19-17(18-3)21(4)11-13-8-9-23-12-13;/h8-9,12H,6-7,10-11H2,1-5H3,(H,18,19);1H
InChIKeyPMDBZDJOABGCIY-UHFFFAOYSA-N
XLogP3.43
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109402834
3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109402060
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine
CID 111984929
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111275088
1,2-dimethyl-3-(4-pyrrolidin-1-ylbutyl)-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 75371815
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109403771
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(1-thiophen-2-ylethyl)guanidine
CID 109402545
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109407217
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 109401848
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 109394184
1-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 109401155

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 109402965) is 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCc1nn(C)c(CC)c1CN/C(=N/C)N(C)Cc1ccsc1.I.
What is the InChIKey of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is PMDBZDJOABGCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5S.HI/c1-6-15-14(16(7-2)22(5)20-15)10-19-17(18-3)21(4)11-13-8-9-23-12-13;/h8-9,12H,6-7,10-11H2,1-5H3,(H,18,19);1H.
What are the key properties of 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide?
3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 461.42 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109402965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).