3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C19H31IN4OS — CID 111668175

IUPAC3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC=CCSCC/N=C(\NCC)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C19H30N4OS.HI/c1-5-13-25-14-12-22-19(20-6-2)21-11-10-16-8-7-9-17(15-16)18(24)23(3)4;/h5,7-9,15H,1,6,10-14H2,2-4H3,(H2,20,21,22);1H
InChIKeyJCYURMRMBJLNRM-UHFFFAOYSA-N
MW490.46 g/mol
LogP3.02
Rot. Bonds10

About 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111668175) has the molecular formula C19H31IN4OS and a molecular weight of 490.46 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111668175
Molecular FormulaC19H31IN4OS
Molecular Weight490.46 g/mol
Exact Mass490.13
IUPAC Name3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESC=CCSCC/N=C(\NCC)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C19H30N4OS.HI/c1-5-13-25-14-12-22-19(20-6-2)21-11-10-16-8-7-9-17(15-16)18(24)23(3)4;/h5,7-9,15H,1,6,10-14H2,2-4H3,(H2,20,21,22);1H
InChIKeyJCYURMRMBJLNRM-UHFFFAOYSA-N
XLogP3.02
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[[2-(3,5-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669019
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N'-[2-(azepan-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670699
3-[2-[[N-ethyl-N'-[3-oxo-3-(propylamino)propyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669799
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
3-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667861
3-[2-[[N'-[3-(dipropylamino)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669375
3-[2-[[N'-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669677
3-[2-[[N-ethyl-N'-[2-oxo-2-(propylamino)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667897
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111230238
3-[2-[[N'-(5,5-dimethylhexyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668644

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111668175) is 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is C=CCSCC/N=C(\NCC)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is JCYURMRMBJLNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4OS.HI/c1-5-13-25-14-12-22-19(20-6-2)21-11-10-16-8-7-9-17(15-16)18(24)23(3)4;/h5,7-9,15H,1,6,10-14H2,2-4H3,(H2,20,21,22);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 490.46 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-(2-prop-2-enylsulfanylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111668175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).