N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide

C18H31IN4OS — CID 111373562

IUPACN,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCSc1ccccc1.I
InChIInChI=1S/C18H30N4OS.HI/c1-4-19-18(20-13-12-17(23)22(5-2)6-3)21-14-15-24-16-10-8-7-9-11-16;/h7-11H,4-6,12-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyPZCMVCOWDMMVEE-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.21
Rot. Bonds10

About N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide

N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide (PubChem CID 111373562) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
PubChem CID111373562
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC NameN,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCSc1ccccc1.I
InChIInChI=1S/C18H30N4OS.HI/c1-4-19-18(20-13-12-17(23)22(5-2)6-3)21-14-15-24-16-10-8-7-9-11-16;/h7-11H,4-6,12-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyPZCMVCOWDMMVEE-UHFFFAOYSA-N
XLogP3.21
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111372688
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111373386
3-[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111372132
1-ethyl-2-(2-methylsulfonylethyl)-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373262
2-[4-(diethylamino)butyl]-1-ethyl-3-(2-phenylsulfanylethyl)guanidine
CID 111373575
N-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]-4-hydroxybenzamide
CID 111372663
1-ethyl-2-[3-(methanesulfonamido)propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372486
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372898
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111373338
1-(2-ethoxyethyl)-3-ethyl-2-(3-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111288824
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide (CID 111373562) is N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)N(CC)CC)NCCSc1ccccc1.I.
What is the InChIKey of N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide?
The InChIKey is PZCMVCOWDMMVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-4-19-18(20-13-12-17(23)22(5-2)6-3)21-14-15-24-16-10-8-7-9-11-16;/h7-11H,4-6,12-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide?
N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 111373562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).