[2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide

C11H12ClN3OS — CID 25066787

IUPAC[2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CCCC1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3OS/c12-11-4-3-9(7-14-11)6-10-2-1-5-17(10,16)15-8-13/h3-4,7,10H,1-2,5-6H2
InChIKeyCBVFGNDRCSLBLA-UHFFFAOYSA-N
MW269.76 g/mol
LogP2.39
Rot. Bonds2

About [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide

[2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide (PubChem CID 25066787) has the molecular formula C11H12ClN3OS and a molecular weight of 269.76 g/mol. Its IUPAC name is [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide
PubChem CID25066787
Molecular FormulaC11H12ClN3OS
Molecular Weight269.76 g/mol
Exact Mass269.04
IUPAC Name[2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide
SMILESN#CN=S1(=O)CCCC1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H12ClN3OS/c12-11-4-3-9(7-14-11)6-10-2-1-5-17(10,16)15-8-13/h3-4,7,10H,1-2,5-6H2
InChIKeyCBVFGNDRCSLBLA-UHFFFAOYSA-N
XLogP2.39
TPSA66.11 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.76
LogP ≤ 52.39
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide?
The IUPAC name of [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide (CID 25066787) is [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide.
What is the SMILES notation for [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide?
The canonical SMILES for [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide is N#CN=S1(=O)CCCC1Cc1ccc(Cl)nc1.
What is the InChIKey of [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide?
The InChIKey is CBVFGNDRCSLBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3OS/c12-11-4-3-9(7-14-11)6-10-2-1-5-17(10,16)15-8-13/h3-4,7,10H,1-2,5-6H2.
What are the key properties of [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide?
[2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide has a molecular weight of 269.76 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloro-3-pyridinyl)methyl]-1-oxothiolan-1-ylidene]cyanamide is sourced from PubChem (CID 25066787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).