[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide

C20H25Cl2N5O2S2 — CID 159562893

IUPAC[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide
SMILESCC(c1ccc(Cl)nc1)S(C)(=O)=NC#N.CN=S1(=O)CCCC1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H15ClN2OS.C9H10ClN3OS/c1-13-16(15)6-2-3-10(16)7-9-4-5-11(12)14-8-9;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h4-5,8,10H,2-3,6-7H2,1H3;3-5,7H,1-2H3
InChIKeyMGVMXQAPOGRKPO-UHFFFAOYSA-N
MW502.49 g/mol
LogP4.91
Rot. Bonds4

About [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide

[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide (PubChem CID 159562893) has the molecular formula C20H25Cl2N5O2S2 and a molecular weight of 502.49 g/mol. Its IUPAC name is [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide.

Molecular Properties

Compound Name[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide
PubChem CID159562893
Molecular FormulaC20H25Cl2N5O2S2
Molecular Weight502.49 g/mol
Exact Mass501.08
IUPAC Name[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide
SMILESCC(c1ccc(Cl)nc1)S(C)(=O)=NC#N.CN=S1(=O)CCCC1Cc1ccc(Cl)nc1
InChIInChI=1S/C11H15ClN2OS.C9H10ClN3OS/c1-13-16(15)6-2-3-10(16)7-9-4-5-11(12)14-8-9;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h4-5,8,10H,2-3,6-7H2,1H3;3-5,7H,1-2H3
InChIKeyMGVMXQAPOGRKPO-UHFFFAOYSA-N
XLogP4.91
TPSA108.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.49
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide?
The IUPAC name of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide (CID 159562893) is [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide.
What is the SMILES notation for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide?
The canonical SMILES for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide is CC(c1ccc(Cl)nc1)S(C)(=O)=NC#N.CN=S1(=O)CCCC1Cc1ccc(Cl)nc1.
What is the InChIKey of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide?
The InChIKey is MGVMXQAPOGRKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS.C9H10ClN3OS/c1-13-16(15)6-2-3-10(16)7-9-4-5-11(12)14-8-9;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h4-5,8,10H,2-3,6-7H2,1H3;3-5,7H,1-2H3.
What are the key properties of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide?
[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide has a molecular weight of 502.49 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;2-[(6-chloro-3-pyridinyl)methyl]-1-methyliminothiolane 1-oxide is sourced from PubChem (CID 159562893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).