[3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide

C10H9ClN4S — CID 131668399

IUPAC[3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide
SMILES[2H]C1([2H])S/C(=N\C#N)N(Cc2ccc(Cl)nc2)C1([2H])[2H]
InChIInChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-/i3D2,4D2
InChIKeyHOKKPVIRMVDYPB-NPNQNPJSSA-N
MW256.75 g/mol
LogP2.12
Rot. Bonds2

About [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide

[3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide (PubChem CID 131668399) has the molecular formula C10H9ClN4S and a molecular weight of 256.75 g/mol. Its IUPAC name is [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide.

Molecular Properties

Compound Name[3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide
PubChem CID131668399
Molecular FormulaC10H9ClN4S
Molecular Weight256.75 g/mol
Exact Mass256.05
IUPAC Name[3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide
SMILES[2H]C1([2H])S/C(=N\C#N)N(Cc2ccc(Cl)nc2)C1([2H])[2H]
InChIInChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-/i3D2,4D2
InChIKeyHOKKPVIRMVDYPB-NPNQNPJSSA-N
XLogP2.12
TPSA52.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide?
The IUPAC name of [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide (CID 131668399) is [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide.
What is the SMILES notation for [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide?
The canonical SMILES for [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide is [2H]C1([2H])S/C(=N\C#N)N(Cc2ccc(Cl)nc2)C1([2H])[2H].
What is the InChIKey of [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide?
The InChIKey is HOKKPVIRMVDYPB-NPNQNPJSSA-N. The full InChI is InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-/i3D2,4D2.
What are the key properties of [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide?
[3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide has a molecular weight of 256.75 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-chloro-3-pyridinyl)methyl]-4,4,5,5-tetradeuterio-1,3-thiazolidin-2-ylidene]cyanamide is sourced from PubChem (CID 131668399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).