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

C19H22Cl2N6O2S2 — CID 159594411

IUPAC[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCC(C)(c1ccc(Cl)nc1)S(C)(=O)=NC#N.CC(c1ccc(Cl)nc1)S(C)(=O)=NC#N
InChIInChI=1S/C10H12ClN3OS.C9H10ClN3OS/c1-10(2,16(3,15)14-7-12)8-4-5-9(11)13-6-8;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h4-6H,1-3H3;3-5,7H,1-2H3
InChIKeyMKQODBXBZUQVGT-UHFFFAOYSA-N
MW501.47 g/mol
LogP4.92
Rot. Bonds4

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

[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide (PubChem CID 159594411) has the molecular formula C19H22Cl2N6O2S2 and a molecular weight of 501.47 g/mol. Its IUPAC name is [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide.

Molecular Properties

Compound Name[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide
PubChem CID159594411
Molecular FormulaC19H22Cl2N6O2S2
Molecular Weight501.47 g/mol
Exact Mass500.06
IUPAC Name[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide
SMILESCC(C)(c1ccc(Cl)nc1)S(C)(=O)=NC#N.CC(c1ccc(Cl)nc1)S(C)(=O)=NC#N
InChIInChI=1S/C10H12ClN3OS.C9H10ClN3OS/c1-10(2,16(3,15)14-7-12)8-4-5-9(11)13-6-8;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h4-6H,1-3H3;3-5,7H,1-2H3
InChIKeyMKQODBXBZUQVGT-UHFFFAOYSA-N
XLogP4.92
TPSA132.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The IUPAC name of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide (CID 159594411) is [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide.
What is the SMILES notation for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The canonical SMILES for [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide is CC(C)(c1ccc(Cl)nc1)S(C)(=O)=NC#N.CC(c1ccc(Cl)nc1)S(C)(=O)=NC#N.
What is the InChIKey of [1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide?
The InChIKey is MKQODBXBZUQVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3OS.C9H10ClN3OS/c1-10(2,16(3,15)14-7-12)8-4-5-9(11)13-6-8;1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h4-6H,1-3H3;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)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide?
[1-(6-chloro-3-pyridinyl)ethyl-methyl-oxo-λ6-sulfanylidene]cyanamide;[2-(6-chloro-3-pyridinyl)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide has a molecular weight of 501.47 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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)propan-2-yl-methyl-oxo-λ6-sulfanylidene]cyanamide is sourced from PubChem (CID 159594411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).