N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

C17H29IN4OS — CID 109496557

IUPACN-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCCNC(=O)c1cccs1)NCC.I
InChIInChI=1S/C17H28N4OS.HI/c1-4-6-7-13-21(3)17(18-5-2)20-12-9-11-19-16(22)15-10-8-14-23-15;/h4,8,10,14H,1,5-7,9,11-13H2,2-3H3,(H,18,20)(H,19,22);1H
InChIKeyUDKZMTZCCAGMPY-UHFFFAOYSA-N
MW464.42 g/mol
LogP3.35
Rot. Bonds10

About N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 109496557) has the molecular formula C17H29IN4OS and a molecular weight of 464.42 g/mol. Its IUPAC name is N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID109496557
Molecular FormulaC17H29IN4OS
Molecular Weight464.42 g/mol
Exact Mass464.11
IUPAC NameN-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCCNC(=O)c1cccs1)NCC.I
InChIInChI=1S/C17H28N4OS.HI/c1-4-6-7-13-21(3)17(18-5-2)20-12-9-11-19-16(22)15-10-8-14-23-15;/h4,8,10,14H,1,5-7,9,11-13H2,2-3H3,(H,18,20)(H,19,22);1H
InChIKeyUDKZMTZCCAGMPY-UHFFFAOYSA-N
XLogP3.35
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 53.35
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
N-[3-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111274998
N-[3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111296588
N-[3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]propyl]-3-methylfuran-2-carboxamide
CID 109483085
N-[3-[[ethylamino-(pentylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111130027
N-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]-3-methoxybenzamide
CID 109496462
3-ethyl-2-[3-(methanesulfonamido)propyl]-1-methyl-1-pent-4-enylguanidine
CID 109496490
N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
CID 109498091
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498246
3-ethyl-2-(3-methoxypropyl)-1-methyl-1-pent-4-enylguanidine
CID 109498492
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 109496557) is N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is C=CCCCN(C)/C(=N/CCCNC(=O)c1cccs1)NCC.I.
What is the InChIKey of N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is UDKZMTZCCAGMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4OS.HI/c1-4-6-7-13-21(3)17(18-5-2)20-12-9-11-19-16(22)15-10-8-14-23-15;/h4,8,10,14H,1,5-7,9,11-13H2,2-3H3,(H,18,20)(H,19,22);1H.
What are the key properties of N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 464.42 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 109496557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).