N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

C18H27IN4OS2 — CID 109547179

IUPACN-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCNC(=NCCCNC(=O)C1=CC=CS1)N(C)CCC2=CC=CS2.I
InChIInChI=1S/C18H26N4OS2.HI/c1-3-19-18(22(2)12-9-15-7-4-13-24-15)21-11-6-10-20-17(23)16-8-5-14-25-16;/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyOYMDATMCTLAHRQ-UHFFFAOYSA-N
MW506.50 g/mol
LogP—
Rot. Bonds11

About N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 109547179) has the molecular formula C18H27IN4OS2 and a molecular weight of 506.50 g/mol. Its IUPAC name is N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID109547179
Molecular FormulaC18H27IN4OS2
Molecular Weight506.50 g/mol
Exact Mass506.07
IUPAC NameN-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCNC(=NCCCNC(=O)C1=CC=CS1)N(C)CCC2=CC=CS2.I
InChIInChI=1S/C18H26N4OS2.HI/c1-3-19-18(22(2)12-9-15-7-4-13-24-15)21-11-6-10-20-17(23)16-8-5-14-25-16;/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyOYMDATMCTLAHRQ-UHFFFAOYSA-N
XLogP—
TPSA113.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity433

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-{4-[(2-thienylcarbonyl)amino]butyl}-2-thiophenecarboxamide
CID 1752547
N-[2-(thiophen-2-yl)ethyl]thiophene-2-carboxamide
CID 710249
N-{3-[(2-thienylcarbonyl)amino]propyl}-2-thiophenecarboxamide
CID 1788010
N-[2,2-dimethyl-3-[[oxo(thiophen-2-yl)methyl]amino]propyl]-2-thiophenecarboxamide
CID 2171062
5-methyl-N-[4-[3-[(5-methylthiophene-2-carbonyl)amino]propylamino]butyl]thiophene-2-carboxamide
CID 145954988
N-{6-[(thien-2-ylcarbonyl)amino]hexyl}thiophene-2-carboxamide
CID 3094072
3-[2-(diethylamino)-4-oxo-3H,4H-thieno[3,2-d]pyrimidin-3-yl]-N-[(thiophen-2-yl)methyl]propanamide
CID 46397325
4-(thiophene-2-carbonyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 166184745
N,N'-bis((thiophene-2-carboxamido)propyl)piperazine
CID 2933855
3-(2-(diethylamino)-4-oxothieno[3,2-d]pyrimidin-3(4H)-yl)-N-(2-(thiophen-2-yl)ethyl)propanamide
CID 49662590
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109378240
N-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]thiophene-2-carboxamide
CID 109378241

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 109547179) is N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCNC(=NCCCNC(=O)C1=CC=CS1)N(C)CCC2=CC=CS2.I.
What is the InChIKey of N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is OYMDATMCTLAHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS2.HI/c1-3-19-18(22(2)12-9-15-7-4-13-24-15)21-11-6-10-20-17(23)16-8-5-14-25-16;/h4-5,7-8,13-14H,3,6,9-12H2,1-2H3,(H,19,21)(H,20,23);1H.
What are the key properties of N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of not available, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 109547179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).