(1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

C17H15Cl2FN6S2 — CID 177049125

IUPAC(1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(Cl)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C17H15Cl2FN6S2/c18-10-5-9(28-25-17(7-20)3-4-17)6-26-11(10)12(19)24-14(26)13(22)27-15(23)16(8-21)1-2-16/h5-6,22-23,25H,1-4,7H2/b22-13-,23-15+
InChIKeyTURVUYOALMFNFZ-QHVGNZBQSA-N
MW457.39 g/mol
LogP5.08
Rot. Bonds6

About (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate

(1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (PubChem CID 177049125) has the molecular formula C17H15Cl2FN6S2 and a molecular weight of 457.39 g/mol. Its IUPAC name is (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.

Molecular Properties

Compound Name(1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
PubChem CID177049125
Molecular FormulaC17H15Cl2FN6S2
Molecular Weight457.39 g/mol
Exact Mass456.02
IUPAC Name(1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate
SMILES[H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(Cl)cc(SNC3(CF)CC3)cn12
InChIInChI=1S/C17H15Cl2FN6S2/c18-10-5-9(28-25-17(7-20)3-4-17)6-26-11(10)12(19)24-14(26)13(22)27-15(23)16(8-21)1-2-16/h5-6,22-23,25H,1-4,7H2/b22-13-,23-15+
InChIKeyTURVUYOALMFNFZ-QHVGNZBQSA-N
XLogP5.08
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.39
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The IUPAC name of (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate (CID 177049125) is (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate.
What is the SMILES notation for (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The canonical SMILES for (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is [H]/N=C(\S/C(=N/[H])C1(C#N)CC1)c1nc(Cl)c2c(Cl)cc(SNC3(CF)CC3)cn12.
What is the InChIKey of (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
The InChIKey is TURVUYOALMFNFZ-QHVGNZBQSA-N. The full InChI is InChI=1S/C17H15Cl2FN6S2/c18-10-5-9(28-25-17(7-20)3-4-17)6-26-11(10)12(19)24-14(26)13(22)27-15(23)16(8-21)1-2-16/h5-6,22-23,25H,1-4,7H2/b22-13-,23-15+.
What are the key properties of (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate?
(1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate has a molecular weight of 457.39 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyanocyclopropanecarboximidoyl) 1,8-dichloro-6-[[1-(fluoromethyl)cyclopropyl]amino]sulfanylimidazo[1,5-a]pyridine-3-carboximidothioate is sourced from PubChem (CID 177049125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).