[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide

C12H10ClN5S — CID 20748452

IUPAC[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide
SMILESCc1s/c(=N\C#N)n2c1N(Cc1ccc(Cl)nc1)C2
InChIInChI=1S/C12H10ClN5S/c1-8-11-17(5-9-2-3-10(13)15-4-9)7-18(11)12(19-8)16-6-14/h2-4H,5,7H2,1H3/b16-12-
InChIKeyIHGYWMIRDYPLRA-VBKFSLOCSA-N
MW291.77 g/mol
LogP2.27
Rot. Bonds2

About [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide

[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide (PubChem CID 20748452) has the molecular formula C12H10ClN5S and a molecular weight of 291.77 g/mol. Its IUPAC name is [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide.

Molecular Properties

Compound Name[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide
PubChem CID20748452
Molecular FormulaC12H10ClN5S
Molecular Weight291.77 g/mol
Exact Mass291.03
IUPAC Name[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide
SMILESCc1s/c(=N\C#N)n2c1N(Cc1ccc(Cl)nc1)C2
InChIInChI=1S/C12H10ClN5S/c1-8-11-17(5-9-2-3-10(13)15-4-9)7-18(11)12(19-8)16-6-14/h2-4H,5,7H2,1H3/b16-12-
InChIKeyIHGYWMIRDYPLRA-VBKFSLOCSA-N
XLogP2.27
TPSA57.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.77
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide?
The IUPAC name of [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide (CID 20748452) is [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide.
What is the SMILES notation for [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide?
The canonical SMILES for [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide is Cc1s/c(=N\C#N)n2c1N(Cc1ccc(Cl)nc1)C2.
What is the InChIKey of [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide?
The InChIKey is IHGYWMIRDYPLRA-VBKFSLOCSA-N. The full InChI is InChI=1S/C12H10ClN5S/c1-8-11-17(5-9-2-3-10(13)15-4-9)7-18(11)12(19-8)16-6-14/h2-4H,5,7H2,1H3/b16-12-.
What are the key properties of [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide?
[6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide has a molecular weight of 291.77 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(6-chloro-3-pyridinyl)methyl]-4-methyl-3-thia-1,6-diazabicyclo[3.2.0]hept-4-en-2-ylidene]cyanamide is sourced from PubChem (CID 20748452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).