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

C14H21F3N4OS — CID 109471821

IUPACN-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NCCC(F)(F)F
InChIInChI=1S/C14H21F3N4OS/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)
InChIKeyWQTRVBIMGPVTCO-UHFFFAOYSA-N
MW350.41 g/mol
LogP2.38
Rot. Bonds8

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

N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide (PubChem CID 109471821) has the molecular formula C14H21F3N4OS and a molecular weight of 350.41 g/mol. Its IUPAC name is N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
PubChem CID109471821
Molecular FormulaC14H21F3N4OS
Molecular Weight350.41 g/mol
Exact Mass350.14
IUPAC NameN-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide
SMILESCCN/C(=N\CCCNC(=O)c1cccs1)NCCC(F)(F)F
InChIInChI=1S/C14H21F3N4OS/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)
InChIKeyWQTRVBIMGPVTCO-UHFFFAOYSA-N
XLogP2.38
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 52.38
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'}

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Related Compounds

N-[3-[[ethylamino-(pentylamino)methylidene]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111130027
N-[3-[[[2-(cyclopropanecarbonylamino)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111927090
N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 109473956
N-[3-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110944914
N-[3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 110991485
N-[3-[[ethylamino-[3-(4-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 111387171
N-[3-[[N-ethyl-N'-[3-(2-oxopyrrolidin-1-yl)propyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111147679
N-[3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111213869
N-[3-[[N-ethyl-N'-(2-methyl-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111581620
N-[3-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111673216
N-[3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111342682
N-[3-[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]propyl]thiophene-2-carboxamide
CID 111172591

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide (CID 109471821) is N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide is CCN/C(=N\CCCNC(=O)c1cccs1)NCCC(F)(F)F.
What is the InChIKey of N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
The InChIKey is WQTRVBIMGPVTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4OS/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).
What are the key properties of N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide?
N-[3-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]propyl]thiophene-2-carboxamide has a molecular weight of 350.41 g/mol, XLogP of 2.38, 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 is sourced from PubChem (CID 109471821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).