N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide

C19H33IN4OS — CID 111299034

IUPACN-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C19H32N4OS.HI/c1-6-15(3)22-18(24)12-13-21-19(20-7-2)23(4)14-16-8-10-17(25-5)11-9-16;/h8-11,15H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,24);1H
InChIKeySXXJEKFINDPQKM-UHFFFAOYSA-N
MW492.47 g/mol
LogP3.73
Rot. Bonds9

About N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide (PubChem CID 111299034) has the molecular formula C19H33IN4OS and a molecular weight of 492.47 g/mol. Its IUPAC name is N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
PubChem CID111299034
Molecular FormulaC19H33IN4OS
Molecular Weight492.47 g/mol
Exact Mass492.14
IUPAC NameN-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N(C)Cc1ccc(SC)cc1.I
InChIInChI=1S/C19H32N4OS.HI/c1-6-15(3)22-18(24)12-13-21-19(20-7-2)23(4)14-16-8-10-17(25-5)11-9-16;/h8-11,15H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,24);1H
InChIKeySXXJEKFINDPQKM-UHFFFAOYSA-N
XLogP3.73
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111299289
3-[[[(4-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111293828
N-butan-2-yl-3-[[ethylamino-[methyl-[(2-methylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide
CID 111286842
3-[[ethylamino-[(3-fluorophenyl)methyl-methylamino]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285612
3-ethyl-2-[2-(methanesulfonamido)ethyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299532
N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111273464
3-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111305542
3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299066
N-[2-[[ethylamino-[(4-fluorophenyl)methyl-methylamino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111306635
N-benzyl-2-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]acetamide
CID 111299261
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299368
N-[2-[[ethylamino-[methyl-[(4-methylphenyl)methyl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111288968

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide (CID 111299034) is N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)N(C)Cc1ccc(SC)cc1.I.
What is the InChIKey of N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide?
The InChIKey is SXXJEKFINDPQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS.HI/c1-6-15(3)22-18(24)12-13-21-19(20-7-2)23(4)14-16-8-10-17(25-5)11-9-16;/h8-11,15H,6-7,12-14H2,1-5H3,(H,20,21)(H,22,24);1H.
What are the key properties of N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide has a molecular weight of 492.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[ethylamino-[methyl-[(4-methylsulfanylphenyl)methyl]amino]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111299034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).