3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

C16H26ClIN4OS — CID 111372132

IUPAC3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)C)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C16H25ClN4OS.HI/c1-4-18-16(19-10-9-15(22)21(2)3)20-11-12-23-14-7-5-13(17)6-8-14;/h5-8H,4,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyTTYJNQDGQDOHAL-UHFFFAOYSA-N
MW484.84 g/mol
LogP3.08
Rot. Bonds8

About 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide

3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (PubChem CID 111372132) has the molecular formula C16H26ClIN4OS and a molecular weight of 484.84 g/mol. Its IUPAC name is 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
PubChem CID111372132
Molecular FormulaC16H26ClIN4OS
Molecular Weight484.84 g/mol
Exact Mass484.06
IUPAC Name3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(C)C)NCCSc1ccc(Cl)cc1.I
InChIInChI=1S/C16H25ClN4OS.HI/c1-4-18-16(19-10-9-15(22)21(2)3)20-11-12-23-14-7-5-13(17)6-8-14;/h5-8H,4,9-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyTTYJNQDGQDOHAL-UHFFFAOYSA-N
XLogP3.08
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.84
LogP ≤ 53.08
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'}

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Related Compounds

1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
CID 111373562
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111371766
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
CID 111372251
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363877
3-[[ethylamino-[2-(2,4,6-trichlorophenoxy)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109464207
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193819
4-[[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111371988
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-[[1-(2-methoxyethyl)cyclopropyl]methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034502
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111786234
2-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-1,1-dimethylguanidine;hydroiodide
CID 111372090

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The IUPAC name of 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide (CID 111372132) is 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(C)C)NCCSc1ccc(Cl)cc1.I.
What is the InChIKey of 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
The InChIKey is TTYJNQDGQDOHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4OS.HI/c1-4-18-16(19-10-9-15(22)21(2)3)20-11-12-23-14-7-5-13(17)6-8-14;/h5-8H,4,9-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide?
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide has a molecular weight of 484.84 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide is sourced from PubChem (CID 111372132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).