potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate

C7H6ClKN2S2 — CID 11807316

IUPACpotassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
SMILESS=C([S-])NCc1ccc(Cl)nc1.[K+]
InChIInChI=1S/C7H7ClN2S2.K/c8-6-2-1-5(3-9-6)4-10-7(11)12;/h1-3H,4H2,(H2,10,11,12);/q;+1/p-1
InChIKeyLOXVNRKHJQMJAO-UHFFFAOYSA-M
MW256.82 g/mol
LogP-1.34
Rot. Bonds2

About potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate

potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate (PubChem CID 11807316) has the molecular formula C7H6ClKN2S2 and a molecular weight of 256.82 g/mol. Its IUPAC name is potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate.

Molecular Properties

Compound Namepotassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
PubChem CID11807316
Molecular FormulaC7H6ClKN2S2
Molecular Weight256.82 g/mol
Exact Mass255.93
IUPAC Namepotassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
SMILESS=C([S-])NCc1ccc(Cl)nc1.[K+]
InChIInChI=1S/C7H7ClN2S2.K/c8-6-2-1-5(3-9-6)4-10-7(11)12;/h1-3H,4H2,(H2,10,11,12);/q;+1/p-1
InChIKeyLOXVNRKHJQMJAO-UHFFFAOYSA-M
XLogP-1.34
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.82
LogP ≤ 5-1.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
CID 163533915
CID 163533915
N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
CID 90853819
(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
CID 87549308
(6-chloro-3-pyridinyl)methylhydrazine;hydrochloride
CID 53229944
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
(E)-1-N'-[(6-chloro-3-pyridinyl)methyl]-2-nitroethene-1,1-diamine
CID 19913012
2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile
CID 1275941
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
(3E,5Z)-N-[(6-chloro-3-pyridinyl)methyl]octa-1,3,5,7-tetraen-4-amine
CID 143694179
N-[(6-chloro-3-pyridinyl)methyl]cyclopropanamine
CID 53385515

Frequently Asked Questions

What is the IUPAC name of potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate?
The IUPAC name of potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate (CID 11807316) is potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate.
What is the SMILES notation for potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate?
The canonical SMILES for potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate is S=C([S-])NCc1ccc(Cl)nc1.[K+].
What is the InChIKey of potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate?
The InChIKey is LOXVNRKHJQMJAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7ClN2S2.K/c8-6-2-1-5(3-9-6)4-10-7(11)12;/h1-3H,4H2,(H2,10,11,12);/q;+1/p-1.
What are the key properties of potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate?
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate has a molecular weight of 256.82 g/mol, XLogP of -1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate is sourced from PubChem (CID 11807316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).