N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

C14H22F3IN4OS — CID 109471820

IUPACN-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NCCC(F)(F)F.I
InChIInChI=1S/C14H21F3N4OS.HI/c1-2-18-13(21-9-6-14(15,16)17)20-8-4-7-19-12(22)11-5-3-10-23-11;/h3,5,10H,2,4,6-9H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyUGKHWECTGKDNIG-UHFFFAOYSA-N
MW478.32 g/mol
LogP2.99
Rot. Bonds8

About N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide

N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (PubChem CID 109471820) has the molecular formula C14H22F3IN4OS and a molecular weight of 478.32 g/mol. Its IUPAC name is N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
PubChem CID109471820
Molecular FormulaC14H22F3IN4OS
Molecular Weight478.32 g/mol
Exact Mass478.05
IUPAC NameN-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NCCC(F)(F)F.I
InChIInChI=1S/C14H21F3N4OS.HI/c1-2-18-13(21-9-6-14(15,16)17)20-8-4-7-19-12(22)11-5-3-10-23-11;/h3,5,10H,2,4,6-9H2,1H3,(H,19,22)(H2,18,20,21);1H
InChIKeyUGKHWECTGKDNIG-UHFFFAOYSA-N
XLogP2.99
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 52.99
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide (CID 109471820) is N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1cccs1)NCCC(F)(F)F.I.
What is the InChIKey of N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
The InChIKey is UGKHWECTGKDNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4OS.HI/c1-2-18-13(21-9-6-14(15,16)17)20-8-4-7-19-12(22)11-5-3-10-23-11;/h3,5,10H,2,4,6-9H2,1H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide?
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide has a molecular weight of 478.32 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide is sourced from PubChem (CID 109471820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).