1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H30IN5OS — CID 111519504

IUPAC1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C20H29N5OS.HI/c1-21-19(22-16-20(27-3)9-11-26-12-10-20)24(2)14-17-13-23-25(15-17)18-7-5-4-6-8-18;/h4-8,13,15H,9-12,14,16H2,1-3H3,(H,21,22);1H
InChIKeyHRXHAMBTQVHAOW-UHFFFAOYSA-N
MW515.47 g/mol
LogP3.41
Rot. Bonds6

About 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111519504) has the molecular formula C20H30IN5OS and a molecular weight of 515.47 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111519504
Molecular FormulaC20H30IN5OS
Molecular Weight515.47 g/mol
Exact Mass515.12
IUPAC Name1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)Cc1cnn(-c2ccccc2)c1.I
InChIInChI=1S/C20H29N5OS.HI/c1-21-19(22-16-20(27-3)9-11-26-12-10-20)24(2)14-17-13-23-25(15-17)18-7-5-4-6-8-18;/h4-8,13,15H,9-12,14,16H2,1-3H3,(H,21,22);1H
InChIKeyHRXHAMBTQVHAOW-UHFFFAOYSA-N
XLogP3.41
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
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

1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-(naphthalen-2-ylmethyl)guanidine
CID 119139706
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514361
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111514647
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine
CID 111514648
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414604
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111517251
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111286134
3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1,2-dimethyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519500
2-[[N,N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111414634
1,2-dimethyl-3-[(1-methylpyrrol-2-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 119154840
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111520774
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111519504) is 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(SC)CCOCC1)N(C)Cc1cnn(-c2ccccc2)c1.I.
What is the InChIKey of 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is HRXHAMBTQVHAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5OS.HI/c1-21-19(22-16-20(27-3)9-11-26-12-10-20)24(2)14-17-13-23-25(15-17)18-7-5-4-6-8-18;/h4-8,13,15H,9-12,14,16H2,1-3H3,(H,21,22);1H.
What are the key properties of 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.47 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111519504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).