N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide

C18H30N4OS — CID 111346281

IUPACN-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCSC
InChIInChI=1S/C18H30N4OS/c1-5-19-18(20-9-10-24-4)21-13-15-7-6-8-16(12-15)22-17(23)11-14(2)3/h6-8,12,14H,5,9-11,13H2,1-4H3,(H,22,23)(H2,19,20,21)
InChIKeyVMBPUYBJLCWZOL-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.09
Rot. Bonds9

About N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide

N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide (PubChem CID 111346281) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
PubChem CID111346281
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC NameN-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
SMILESCCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCSC
InChIInChI=1S/C18H30N4OS/c1-5-19-18(20-9-10-24-4)21-13-15-7-6-8-16(12-15)22-17(23)11-14(2)3/h6-8,12,14H,5,9-11,13H2,1-4H3,(H,22,23)(H2,19,20,21)
InChIKeyVMBPUYBJLCWZOL-UHFFFAOYSA-N
XLogP3.09
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.09
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

N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094
N-[3-[[[[[3-(diethylamino)-3-oxopropyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111942316
2-[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]-N-(3-ethylphenyl)acetamide;hydroiodide
CID 111344294
N-[3-[[[ethylamino-(2-pyridin-2-ylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111192658
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111407066
N-[3-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111878014
N-[3-[[[ethylamino-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111934743
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111345265
N-[3-[[[ethylamino-(furan-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 110939018
N-[3-[[[[[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide
CID 111701925
N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111201547
1-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111345295

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide (CID 111346281) is N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide is CCN/C(=N\Cc1cccc(NC(=O)CC(C)C)c1)NCCSC.
What is the InChIKey of N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
The InChIKey is VMBPUYBJLCWZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-5-19-18(20-9-10-24-4)21-13-15-7-6-8-16(12-15)22-17(23)11-14(2)3/h6-8,12,14H,5,9-11,13H2,1-4H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide?
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide has a molecular weight of 350.53 g/mol, XLogP of 3.09, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 111346281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).