1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

C15H25BrIN3OS2 — CID 111517251

IUPAC1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C15H24BrN3OS2.HI/c1-17-14(19(2)10-12-4-5-13(16)22-12)18-11-15(21-3)6-8-20-9-7-15;/h4-5H,6-11H2,1-3H3,(H,17,18);1H
InChIKeyUPGKAGKLNWMJNB-UHFFFAOYSA-N
MW534.33 g/mol
LogP4.05
Rot. Bonds5

About 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide

1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111517251) has the molecular formula C15H25BrIN3OS2 and a molecular weight of 534.33 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111517251
Molecular FormulaC15H25BrIN3OS2
Molecular Weight534.33 g/mol
Exact Mass532.97
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccc(Br)s1.I
InChIInChI=1S/C15H24BrN3OS2.HI/c1-17-14(19(2)10-12-4-5-13(16)22-12)18-11-15(21-3)6-8-20-9-7-15;/h4-5H,6-11H2,1-3H3,(H,17,18);1H
InChIKeyUPGKAGKLNWMJNB-UHFFFAOYSA-N
XLogP4.05
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.33
LogP ≤ 54.05
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

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
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-(naphthalen-2-ylmethyl)guanidine
CID 119139706
1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519504
1-[2-(2-fluorophenoxy)ethyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111520774
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158046
1-[(5-bromothiophen-2-yl)methyl]-3-cyclobutyl-1,2-dimethylguanidine;hydroiodide
CID 119153479
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-(2-pyridin-4-ylethyl)guanidine
CID 119158049
3-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(furan-2-ylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 119160127
2-methyl-1-[(4-methylphenyl)methyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111513285
1-[(5-bromothiophen-2-yl)methyl]-3-[(4-cyanophenyl)methyl]-1,2-dimethylguanidine
CID 111363465

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111517251) is 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCC1(SC)CCOCC1)N(C)Cc1ccc(Br)s1.I.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UPGKAGKLNWMJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3OS2.HI/c1-17-14(19(2)10-12-4-5-13(16)22-12)18-11-15(21-3)6-8-20-9-7-15;/h4-5H,6-11H2,1-3H3,(H,17,18);1H.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 534.33 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-1,2-dimethyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111517251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).