N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide

C21H28N4OS — CID 111677156

IUPACN-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H28N4OS/c1-4-22-21(23-14-16(2)27-20-11-6-5-7-12-20)24-15-18-9-8-10-19(13-18)25-17(3)26/h5-13,16H,4,14-15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyLCJRPVRGQLETFU-UHFFFAOYSA-N
MW384.55 g/mol
LogP3.88
Rot. Bonds8

About N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide

N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide (PubChem CID 111677156) has the molecular formula C21H28N4OS and a molecular weight of 384.55 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide
PubChem CID111677156
Molecular FormulaC21H28N4OS
Molecular Weight384.55 g/mol
Exact Mass384.20
IUPAC NameN-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)NCC(C)Sc1ccccc1
InChIInChI=1S/C21H28N4OS/c1-4-22-21(23-14-16(2)27-20-11-6-5-7-12-20)24-15-18-9-8-10-19(13-18)25-17(3)26/h5-13,16H,4,14-15H2,1-3H3,(H,25,26)(H2,22,23,24)
InChIKeyLCJRPVRGQLETFU-UHFFFAOYSA-N
XLogP3.88
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.55
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[ethylamino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111178511
N-[3-[[[ethylamino-(2-phenylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111342614
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111676892
N-[3-[[[ethylamino-[[2-(2-hydroxyethyl)-4-methylpentyl]amino]methylidene]amino]methyl]phenyl]acetamide
CID 111714652
N-ethyl-2-[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]acetamide
CID 111676862
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677184
1-ethyl-2-[(1-methylpyrrol-3-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111990536
N-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111196932
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677183
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111896011
N-[3-[[[ethylamino-(hexylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111160878
1-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenylsulfanylpropyl)guanidine
CID 111677646

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide (CID 111677156) is N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide is CCN/C(=N\Cc1cccc(NC(C)=O)c1)NCC(C)Sc1ccccc1.
What is the InChIKey of N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide?
The InChIKey is LCJRPVRGQLETFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4OS/c1-4-22-21(23-14-16(2)27-20-11-6-5-7-12-20)24-15-18-9-8-10-19(13-18)25-17(3)26/h5-13,16H,4,14-15H2,1-3H3,(H,25,26)(H2,22,23,24).
What are the key properties of N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide?
N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide has a molecular weight of 384.55 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(2-phenylsulfanylpropylamino)methylidene]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111677156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).