2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide

C16H25ClN4OS — CID 111372251

IUPAC2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN4OS/c1-3-9-19-15(22)12-21-16(18-4-2)20-10-11-23-14-7-5-13(17)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyVQFCMDZVQAFMJY-UHFFFAOYSA-N
MW356.92 g/mol
LogP2.51
Rot. Bonds9

About 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide

2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide (PubChem CID 111372251) has the molecular formula C16H25ClN4OS and a molecular weight of 356.92 g/mol. Its IUPAC name is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide.

Molecular Properties

Compound Name2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
PubChem CID111372251
Molecular FormulaC16H25ClN4OS
Molecular Weight356.92 g/mol
Exact Mass356.14
IUPAC Name2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide
SMILESCCCNC(=O)C/N=C(\NCC)NCCSc1ccc(Cl)cc1
InChIInChI=1S/C16H25ClN4OS/c1-3-9-19-15(22)12-21-16(18-4-2)20-10-11-23-14-7-5-13(17)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyVQFCMDZVQAFMJY-UHFFFAOYSA-N
XLogP2.51
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.92
LogP ≤ 52.51
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111372373
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111372383
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111373339
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111372333
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111373338
4-[[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111371988
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111786233
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111371766
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111372769
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363877
1-[2-(4-chlorophenyl)sulfanylethyl]-3-ethyl-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111372134

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The IUPAC name of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide (CID 111372251) is 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide.
What is the SMILES notation for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The canonical SMILES for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide is CCCNC(=O)C/N=C(\NCC)NCCSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
The InChIKey is VQFCMDZVQAFMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4OS/c1-3-9-19-15(22)12-21-16(18-4-2)20-10-11-23-14-7-5-13(17)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,19,22)(H2,18,20,21).
What are the key properties of 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide?
2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide has a molecular weight of 356.92 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N-propylacetamide is sourced from PubChem (CID 111372251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).