carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate

C18H15F3N6O2S — CID 59320898

IUPACcarbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate
SMILES[H]/N=C(\OC(N)=S)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C18H15F3N6O2S/c19-18(20,21)9-25-17(28)26-12-3-1-2-10(6-12)13-8-24-14-7-11(4-5-27(13)14)15(22)29-16(23)30/h1-8,22H,9H2,(H2,23,30)(H2,25,26,28)/b22-15-
InChIKeyRPQRCXKIBSWJKF-JCMHNJIXSA-N
MW436.42 g/mol
LogP3.27
Rot. Bonds4

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

carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate (PubChem CID 59320898) has the molecular formula C18H15F3N6O2S and a molecular weight of 436.42 g/mol. Its IUPAC name is carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate.

Molecular Properties

Compound Namecarbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate
PubChem CID59320898
Molecular FormulaC18H15F3N6O2S
Molecular Weight436.42 g/mol
Exact Mass436.09
IUPAC Namecarbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate
SMILES[H]/N=C(\OC(N)=S)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C18H15F3N6O2S/c19-18(20,21)9-25-17(28)26-12-3-1-2-10(6-12)13-8-24-14-7-11(4-5-27(13)14)15(22)29-16(23)30/h1-8,22H,9H2,(H2,23,30)(H2,25,26,28)/b22-15-
InChIKeyRPQRCXKIBSWJKF-JCMHNJIXSA-N
XLogP3.27
TPSA117.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 53.27
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate?
The IUPAC name of carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate (CID 59320898) is carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate.
What is the SMILES notation for carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate?
The canonical SMILES for carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate is [H]/N=C(\OC(N)=S)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate?
The InChIKey is RPQRCXKIBSWJKF-JCMHNJIXSA-N. The full InChI is InChI=1S/C18H15F3N6O2S/c19-18(20,21)9-25-17(28)26-12-3-1-2-10(6-12)13-8-24-14-7-11(4-5-27(13)14)15(22)29-16(23)30/h1-8,22H,9H2,(H2,23,30)(H2,25,26,28)/b22-15-.
What are the key properties of carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate?
carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate has a molecular weight of 436.42 g/mol, XLogP of 3.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamothioyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidate is sourced from PubChem (CID 59320898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).