1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide

C18H26ClIN4S — CID 111883240

IUPAC1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1Cl)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C18H25ClN4S.HI/c1-20-18(21-11-10-14-7-4-5-8-15(14)19)22-13-16(23(2)3)17-9-6-12-24-17;/h4-9,12,16H,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyBDSIKSRDXNAOSS-UHFFFAOYSA-N
MW492.86 g/mol
LogP4.03
Rot. Bonds7

About 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide

1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111883240) has the molecular formula C18H26ClIN4S and a molecular weight of 492.86 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
PubChem CID111883240
Molecular FormulaC18H26ClIN4S
Molecular Weight492.86 g/mol
Exact Mass492.06
IUPAC Name1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1Cl)NCC(c1cccs1)N(C)C.I
InChIInChI=1S/C18H25ClN4S.HI/c1-20-18(21-11-10-14-7-4-5-8-15(14)19)22-13-16(23(2)3)17-9-6-12-24-17;/h4-9,12,16H,10-11,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyBDSIKSRDXNAOSS-UHFFFAOYSA-N
XLogP4.03
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.86
LogP ≤ 54.03
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

1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351239
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351240
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248120
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626065
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxy-3,3-dimethylbutyl)-2-methylguanidine;hydroiodide
CID 111709512
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 111866430
tert-butyl N-[3-[[N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887508
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394566
methyl 3-[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111883231
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111028228
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[2-(2-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111684743
1-[(2,5-difluorophenyl)methyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine
CID 111903413

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide (CID 111883240) is 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccccc1Cl)NCC(c1cccs1)N(C)C.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide?
The InChIKey is BDSIKSRDXNAOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4S.HI/c1-20-18(21-11-10-14-7-4-5-8-15(14)19)22-13-16(23(2)3)17-9-6-12-24-17;/h4-9,12,16H,10-11,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide?
1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 492.86 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-thiophen-2-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111883240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).