3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide

C9H10ClN3OS — CID 136635885

IUPAC3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide
SMILESC/N=C(/Cc1ccc(Cl)nc1)C(=S)NO
InChIInChI=1S/C9H10ClN3OS/c1-11-7(9(15)13-14)4-6-2-3-8(10)12-5-6/h2-3,5,14H,4H2,1H3,(H,13,15)/b11-7-
InChIKeyOWAJPJDJEAAEQL-XFFZJAGNSA-N
MW243.72 g/mol
LogP1.65
Rot. Bonds3

About 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide

3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide (PubChem CID 136635885) has the molecular formula C9H10ClN3OS and a molecular weight of 243.72 g/mol. Its IUPAC name is 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide.

Molecular Properties

Compound Name3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide
PubChem CID136635885
Molecular FormulaC9H10ClN3OS
Molecular Weight243.72 g/mol
Exact Mass243.02
IUPAC Name3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide
SMILESC/N=C(/Cc1ccc(Cl)nc1)C(=S)NO
InChIInChI=1S/C9H10ClN3OS/c1-11-7(9(15)13-14)4-6-2-3-8(10)12-5-6/h2-3,5,14H,4H2,1H3,(H,13,15)/b11-7-
InChIKeyOWAJPJDJEAAEQL-XFFZJAGNSA-N
XLogP1.65
TPSA57.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.72
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
CID 163533915
CID 163533915
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
CID 11807316
N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
CID 90853819
N'-[(6-chloro-3-pyridinyl)methyl]ethanimidamide
CID 22461898
(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
CID 87549308
2-chloro-5-(iodomethyl)pyridine
CID 11149463
1-(6-chloro-3-pyridinyl)-N,N-dimethylmethanamine
CID 12056677
2-chloro-5-(methoxymethyl)pyridine
CID 19010921
2-[(6-chloro-3-pyridinyl)methyl]-2-ethylbutanoic acid
CID 83067640

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide?
The IUPAC name of 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide (CID 136635885) is 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide.
What is the SMILES notation for 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide?
The canonical SMILES for 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide is C/N=C(/Cc1ccc(Cl)nc1)C(=S)NO.
What is the InChIKey of 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide?
The InChIKey is OWAJPJDJEAAEQL-XFFZJAGNSA-N. The full InChI is InChI=1S/C9H10ClN3OS/c1-11-7(9(15)13-14)4-6-2-3-8(10)12-5-6/h2-3,5,14H,4H2,1H3,(H,13,15)/b11-7-.
What are the key properties of 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide?
3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide has a molecular weight of 243.72 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3-pyridinyl)-N-hydroxy-2-methyliminopropanethioamide is sourced from PubChem (CID 136635885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).