[(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate

C23H27FN4O2S — CID 123183894

IUPAC[(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate
SMILESCC(C)Oc1ccc(C(F)SC(=NN)c2cccc3c2CCC3NCCO)cc1C#N
InChIInChI=1S/C23H27FN4O2S/c1-14(2)30-21-9-6-15(12-16(21)13-25)22(24)31-23(28-26)19-5-3-4-18-17(19)7-8-20(18)27-10-11-29/h3-6,9,12,14,20,22,27,29H,7-8,10-11,26H2,1-2H3
InChIKeyXJSFHZMOPGEDBW-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.94
Rot. Bonds8

About [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate

[(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate (PubChem CID 123183894) has the molecular formula C23H27FN4O2S and a molecular weight of 442.56 g/mol. Its IUPAC name is [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate.

Molecular Properties

Compound Name[(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate
PubChem CID123183894
Molecular FormulaC23H27FN4O2S
Molecular Weight442.56 g/mol
Exact Mass442.18
IUPAC Name[(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate
SMILESCC(C)Oc1ccc(C(F)SC(=NN)c2cccc3c2CCC3NCCO)cc1C#N
InChIInChI=1S/C23H27FN4O2S/c1-14(2)30-21-9-6-15(12-16(21)13-25)22(24)31-23(28-26)19-5-3-4-18-17(19)7-8-20(18)27-10-11-29/h3-6,9,12,14,20,22,27,29H,7-8,10-11,26H2,1-2H3
InChIKeyXJSFHZMOPGEDBW-UHFFFAOYSA-N
XLogP3.94
TPSA103.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate?
The IUPAC name of [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate (CID 123183894) is [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate.
What is the SMILES notation for [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate?
The canonical SMILES for [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate is CC(C)Oc1ccc(C(F)SC(=NN)c2cccc3c2CCC3NCCO)cc1C#N.
What is the InChIKey of [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate?
The InChIKey is XJSFHZMOPGEDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O2S/c1-14(2)30-21-9-6-15(12-16(21)13-25)22(24)31-23(28-26)19-5-3-4-18-17(19)7-8-20(18)27-10-11-29/h3-6,9,12,14,20,22,27,29H,7-8,10-11,26H2,1-2H3.
What are the key properties of [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate?
[(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate has a molecular weight of 442.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-cyano-4-propan-2-yloxyphenyl)-fluoromethyl] N-amino-1-(2-hydroxyethylamino)-2,3-dihydro-1H-indene-4-carboximidothioate is sourced from PubChem (CID 123183894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).