N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide

C11H16Cl3N3OS — CID 3788652

IUPACN-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide
SMILESCN(C)CCNC(NC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3N3OS/c1-17(2)6-5-15-10(11(12,13)14)16-9(18)8-4-3-7-19-8/h3-4,7,10,15H,5-6H2,1-2H3,(H,16,18)
InChIKeyDSHHVDQRXVARIA-UHFFFAOYSA-N
MW344.70 g/mol
LogP2.33
Rot. Bonds6

About N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide

N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide (PubChem CID 3788652) has the molecular formula C11H16Cl3N3OS and a molecular weight of 344.70 g/mol. Its IUPAC name is N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide
PubChem CID3788652
Molecular FormulaC11H16Cl3N3OS
Molecular Weight344.70 g/mol
Exact Mass343.01
IUPAC NameN-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide
SMILESCN(C)CCNC(NC(=O)c1cccs1)C(Cl)(Cl)Cl
InChIInChI=1S/C11H16Cl3N3OS/c1-17(2)6-5-15-10(11(12,13)14)16-9(18)8-4-3-7-19-8/h3-4,7,10,15H,5-6H2,1-2H3,(H,16,18)
InChIKeyDSHHVDQRXVARIA-UHFFFAOYSA-N
XLogP2.33
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.70
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-2,2,2-trichloro-1-(3,4-dimethylanilino)ethyl]thiophene-2-carboxamide
CID 1159829
N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]thiophene-2-carboxamide
CID 1100413
N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]thiophene-2-carboxamide
CID 794769
N-[2,2,2-trichloro-1-(4-iodoanilino)ethyl]thiophene-2-carboxamide
CID 2843522
N-[4-[2-(dimethylamino)ethylamino]phenyl]thiophene-2-carboxamide
CID 112981287
methyl 2-[[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]amino]benzoate
CID 1100414
N-[2,2,2-trichloro-1-[(4-iodophenyl)carbamothioylamino]ethyl]thiophene-2-carboxamide
CID 18839573
ethyl 2-[2-(dimethylamino)ethylamino]-2-thiophen-2-ylacetate
CID 61347720
N-(2-aminoethyl)thiophene-2-carboxamide
CID 4649097
N-(4-hydroxybutan-2-yl)thiophene-2-carboxamide
CID 81041290
N-(2-chloro-1-phenylethyl)thiophene-2-carboxamide
CID 114300019
N-(1-hydroxy-1-phenylpropan-2-yl)thiophene-2-carboxamide
CID 4122342

Frequently Asked Questions

What is the IUPAC name of N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide (CID 3788652) is N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide is CN(C)CCNC(NC(=O)c1cccs1)C(Cl)(Cl)Cl.
What is the InChIKey of N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide?
The InChIKey is DSHHVDQRXVARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16Cl3N3OS/c1-17(2)6-5-15-10(11(12,13)14)16-9(18)8-4-3-7-19-8/h3-4,7,10,15H,5-6H2,1-2H3,(H,16,18).
What are the key properties of N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide?
N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide has a molecular weight of 344.70 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2,2-trichloro-1-[2-(dimethylamino)ethylamino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 3788652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).