ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate

C19H17F3N6OS — CID 143706948

IUPACethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C19H17F3N6OS/c1-11(23)30-17(24)13-5-6-28-15(9-25-16(28)8-13)12-3-2-4-14(7-12)27-18(29)26-10-19(20,21)22/h2-9,23-24H,10H2,1H3,(H2,26,27,29)/b23-11+,24-17-
InChIKeyUCCDFSZTYOMWSH-BPNHVHFMSA-N
MW434.45 g/mol
LogP4.74
Rot. Bonds4

About ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate

ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate (PubChem CID 143706948) has the molecular formula C19H17F3N6OS and a molecular weight of 434.45 g/mol. Its IUPAC name is ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate.

Molecular Properties

Compound Nameethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate
PubChem CID143706948
Molecular FormulaC19H17F3N6OS
Molecular Weight434.45 g/mol
Exact Mass434.11
IUPAC Nameethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate
SMILES[H]/N=C(\S/C(C)=N/[H])c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C19H17F3N6OS/c1-11(23)30-17(24)13-5-6-28-15(9-25-16(28)8-13)12-3-2-4-14(7-12)27-18(29)26-10-19(20,21)22/h2-9,23-24H,10H2,1H3,(H2,26,27,29)/b23-11+,24-17-
InChIKeyUCCDFSZTYOMWSH-BPNHVHFMSA-N
XLogP4.74
TPSA106.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium
CID 143706976
1-[3-[7-(N-iminocarbamimidoyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 143707202
1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321130
1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 123311856
1-[3-(7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320981
N-(1-methylimidazol-2-yl)-3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxamide
CID 25264029
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
CID 59320936
[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid
CID 59320848
1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320990
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171
2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]propan-2-yl formate
CID 87510363
1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 138541503

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate?
The IUPAC name of ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate (CID 143706948) is ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate.
What is the SMILES notation for ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate?
The canonical SMILES for ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate is [H]/N=C(\S/C(C)=N/[H])c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate?
The InChIKey is UCCDFSZTYOMWSH-BPNHVHFMSA-N. The full InChI is InChI=1S/C19H17F3N6OS/c1-11(23)30-17(24)13-5-6-28-15(9-25-16(28)8-13)12-3-2-4-14(7-12)27-18(29)26-10-19(20,21)22/h2-9,23-24H,10H2,1H3,(H2,26,27,29)/b23-11+,24-17-.
What are the key properties of ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate?
ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate has a molecular weight of 434.45 g/mol, XLogP of 4.74, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate is sourced from PubChem (CID 143706948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).