4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide

C20H25FN4OS — CID 111310932

IUPAC4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H25FN4OS/c1-2-23-20(25-14-15-4-6-16(7-5-15)19(22)26)24-12-3-13-27-18-10-8-17(21)9-11-18/h4-11H,2-3,12-14H2,1H3,(H2,22,26)(H2,23,24,25)
InChIKeyHMWPXSIIRHOESC-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.16
Rot. Bonds9

About 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide

4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide (PubChem CID 111310932) has the molecular formula C20H25FN4OS and a molecular weight of 388.51 g/mol. Its IUPAC name is 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
PubChem CID111310932
Molecular FormulaC20H25FN4OS
Molecular Weight388.51 g/mol
Exact Mass388.17
IUPAC Name4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide
SMILESCCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCSc1ccc(F)cc1
InChIInChI=1S/C20H25FN4OS/c1-2-23-20(25-14-15-4-6-16(7-5-15)19(22)26)24-12-3-13-27-18-10-8-17(21)9-11-18/h4-11H,2-3,12-14H2,1H3,(H2,22,26)(H2,23,24,25)
InChIKeyHMWPXSIIRHOESC-UHFFFAOYSA-N
XLogP3.16
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.16
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

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967423
4-N-[3-(4-fluorophenyl)sulfanylpropyl]benzene-1,4-dicarboxamide
CID 30860863
4-[[[(4-ethoxybutylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111944584
4-[[[ethylamino-(5-methylhexylamino)methylidene]amino]methyl]benzamide
CID 111579679
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111311109
2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111311567
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-(furan-2-ylmethyl)guanidine
CID 110937924
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111310842
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111310804
2-(cyclopropylmethyl)-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111310992
N-cyclopropyl-2-[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]acetamide
CID 111311472
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111964791

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide?
The IUPAC name of 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide (CID 111310932) is 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide.
What is the SMILES notation for 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide?
The canonical SMILES for 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide is CCN/C(=N\Cc1ccc(C(N)=O)cc1)NCCCSc1ccc(F)cc1.
What is the InChIKey of 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide?
The InChIKey is HMWPXSIIRHOESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN4OS/c1-2-23-20(25-14-15-4-6-16(7-5-15)19(22)26)24-12-3-13-27-18-10-8-17(21)9-11-18/h4-11H,2-3,12-14H2,1H3,(H2,22,26)(H2,23,24,25).
What are the key properties of 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide?
4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide has a molecular weight of 388.51 g/mol, XLogP of 3.16, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[3-(4-fluorophenyl)sulfanylpropylamino]methylidene]amino]methyl]benzamide is sourced from PubChem (CID 111310932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).