1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide

C9H13F3N4OS — CID 106428267

IUPAC1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)NCCSC(F)(F)F)c1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)18-4-2-14-8(17)7-5-16(3-1-13)6-15-7/h5-6H,1-4,13H2,(H,14,17)
InChIKeyJBZBDTLMTSGZMV-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.82
Rot. Bonds6

About 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide

1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide (PubChem CID 106428267) has the molecular formula C9H13F3N4OS and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide
PubChem CID106428267
Molecular FormulaC9H13F3N4OS
Molecular Weight282.29 g/mol
Exact Mass282.08
IUPAC Name1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide
SMILESNCCn1cnc(C(=O)NCCSC(F)(F)F)c1
InChIInChI=1S/C9H13F3N4OS/c10-9(11,12)18-4-2-14-8(17)7-5-16(3-1-13)6-15-7/h5-6H,1-4,13H2,(H,14,17)
InChIKeyJBZBDTLMTSGZMV-UHFFFAOYSA-N
XLogP0.82
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-methylimidazole-4-carboxamide
CID 110848735
1-cyclopropyl-N-(1-isopropylazetidin-3-yl)-1H-imidazole-4-carboxamide
CID 132210986
N-(3-piperidin-1-ylpropyl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]thiazine-2-carboxamide
CID 53167871
1-(1H-imidazol-5-ylcarbonyl)-4-[2-(methylthio)ethyl]piperazine
CID 118768489
N-[(3,3-difluorocyclobutyl)methyl]-1-methylimidazole-4-carboxamide
CID 126770942
1-(3-Methylimidazole-4-carbonyl)-3-(2,2,2-trifluoroethyl)imidazolidin-4-one
CID 128438680
N-[(2S)-3,3-difluorobutan-2-yl]-3-methylimidazole-4-carboxamide
CID 129348592
N-[(2S)-3,3-difluorobutan-2-yl]-2-methyl-1H-imidazole-5-carboxamide
CID 129348643
N-(2,2,3,3,3-pentafluoropropyl)-1H-imidazole-5-carboxamide
CID 91443981
1-methyl-N-propan-2-ylsulfonyl-2-(trifluoromethyl)imidazole-4-carboxamide
CID 139453266
2-chloro-N-(1-ethyl-6-oxo-3-pyridinyl)-1-(trifluoromethyl)imidazole-4-carboxamide
CID 146323463
1-(Trifluoromethyl)imidazole-4-carboxamide
CID 153453458

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide?
The IUPAC name of 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide (CID 106428267) is 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide.
What is the SMILES notation for 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide?
The canonical SMILES for 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide is NCCn1cnc(C(=O)NCCSC(F)(F)F)c1.
What is the InChIKey of 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide?
The InChIKey is JBZBDTLMTSGZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4OS/c10-9(11,12)18-4-2-14-8(17)7-5-16(3-1-13)6-15-7/h5-6H,1-4,13H2,(H,14,17).
What are the key properties of 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide?
1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide has a molecular weight of 282.29 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-N-[2-(trifluoromethylsulfanyl)ethyl]imidazole-4-carboxamide is sourced from PubChem (CID 106428267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).