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

C17H26Cl2IN3OS — CID 111515744

IUPAC1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C17H25Cl2N3OS.HI/c1-12(13-4-5-14(18)15(19)10-13)22-16(20-2)21-11-17(24-3)6-8-23-9-7-17;/h4-5,10,12H,6-9,11H2,1-3H3,(H2,20,21,22);1H
InChIKeyWNPGRNSREJWDLK-UHFFFAOYSA-N
MW518.29 g/mol
LogP4.75
Rot. Bonds5

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

1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111515744) has the molecular formula C17H26Cl2IN3OS and a molecular weight of 518.29 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111515744
Molecular FormulaC17H26Cl2IN3OS
Molecular Weight518.29 g/mol
Exact Mass517.02
IUPAC Name1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(SC)CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1.I
InChIInChI=1S/C17H25Cl2N3OS.HI/c1-12(13-4-5-14(18)15(19)10-13)22-16(20-2)21-11-17(24-3)6-8-23-9-7-17;/h4-5,10,12H,6-9,11H2,1-3H3,(H2,20,21,22);1H
InChIKeyWNPGRNSREJWDLK-UHFFFAOYSA-N
XLogP4.75
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.29
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

6-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-3-(oxan-4-yl)-1H-1,3,5-triazine-2,4-dione
CID 172096152
1-[1-(4-Chlorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 71990751
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 97581403
1-[(1R)-1-(4-chlorophenyl)ethyl]-3-[(4-methylsulfanyloxan-4-yl)methyl]urea
CID 97581404
1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392163
1-[(3,4-dichlorophenyl)methyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethyl-1-methylguanidine
CID 109392164
1-[(3,4-dichlorophenyl)methyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392165
1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 109392291
1-[1-(3,4-dichlorophenyl)ethyl]-2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-ethylguanidine
CID 109392292
1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109392293
1-[1-(3,4-dichlorophenyl)ethyl]-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methylguanidine
CID 109392294
1-[3-(3-Chlorophenyl)-2,2-dimethylpropyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 109668244

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111515744) is 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1(SC)CCOCC1)NC(C)c1ccc(Cl)c(Cl)c1.I.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is WNPGRNSREJWDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N3OS.HI/c1-12(13-4-5-14(18)15(19)10-13)22-16(20-2)21-11-17(24-3)6-8-23-9-7-17;/h4-5,10,12H,6-9,11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide?
1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 518.29 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)ethyl]-2-methyl-3-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111515744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).