(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate

C9H12ClN3S — CID 130987878

IUPAC(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1cccc(Cl)n1
InChIInChI=1S/C9H12ClN3S/c1-11-9(12-2)14-6-7-4-3-5-8(10)13-7/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyNIIFDVIYYMCIJY-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.17
Rot. Bonds2

About (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate

(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate (PubChem CID 130987878) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate
PubChem CID130987878
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1cccc(Cl)n1
InChIInChI=1S/C9H12ClN3S/c1-11-9(12-2)14-6-7-4-3-5-8(10)13-7/h3-5H,6H2,1-2H3,(H,11,12)
InChIKeyNIIFDVIYYMCIJY-UHFFFAOYSA-N
XLogP2.17
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate (CID 130987878) is (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1cccc(Cl)n1.
What is the InChIKey of (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is NIIFDVIYYMCIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-11-9(12-2)14-6-7-4-3-5-8(10)13-7/h3-5H,6H2,1-2H3,(H,11,12).
What are the key properties of (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate?
(6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 229.74 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-pyridinyl)methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 130987878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).