2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide

C13H21ClIN3S — CID 111372090

IUPAC2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/CCSc1ccc(Cl)cc1)N(C)C.I
InChIInChI=1S/C13H20ClN3S.HI/c1-4-15-13(17(2)3)16-9-10-18-12-7-5-11(14)6-8-12;/h5-8H,4,9-10H2,1-3H3,(H,15,16);1H
InChIKeyRYTHNVVWDCTGCB-UHFFFAOYSA-N
MW413.76 g/mol
LogP3.58
Rot. Bonds5

About 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide

2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide (PubChem CID 111372090) has the molecular formula C13H21ClIN3S and a molecular weight of 413.76 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
PubChem CID111372090
Molecular FormulaC13H21ClIN3S
Molecular Weight413.76 g/mol
Exact Mass413.02
IUPAC Name2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
SMILESCCN/C(=N/CCSc1ccc(Cl)cc1)N(C)C.I
InChIInChI=1S/C13H20ClN3S.HI/c1-4-15-13(17(2)3)16-9-10-18-12-7-5-11(14)6-8-12;/h5-8H,4,9-10H2,1-3H3,(H,15,16);1H
InChIKeyRYTHNVVWDCTGCB-UHFFFAOYSA-N
XLogP3.58
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.76
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
4-acetyl-N'-[2-(4-chlorophenyl)sulfanylethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963603
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111371766
N'-[2-(4-chlorophenyl)sulfanylethyl]-4-ethoxy-N-ethylpiperidine-1-carboximidamide
CID 111958721
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111786234
1-cyclopropyl-3-ethyl-2-[2-(4-methylphenyl)sulfanylethyl]guanidine;hydroiodide
CID 110989052
3-(4-chlorophenyl)sulfanyl-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 9224495
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[2-(2-methoxyethoxy)ethyl]-1-methylguanidine;hydroiodide
CID 111293672
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193819

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide (CID 111372090) is 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide is CCN/C(=N/CCSc1ccc(Cl)cc1)N(C)C.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
The InChIKey is RYTHNVVWDCTGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3S.HI/c1-4-15-13(17(2)3)16-9-10-18-12-7-5-11(14)6-8-12;/h5-8H,4,9-10H2,1-3H3,(H,15,16);1H.
What are the key properties of 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide?
2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide has a molecular weight of 413.76 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111372090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).