N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide

C11H15ClN2S — CID 90853819

IUPACN-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
SMILESCCC(C)C(=S)NCc1ccc(Cl)nc1
InChIInChI=1S/C11H15ClN2S/c1-3-8(2)11(15)14-7-9-4-5-10(12)13-6-9/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyVCOBUBOYGRZSIZ-UHFFFAOYSA-N
MW242.78 g/mol
LogP3.20
Rot. Bonds4

About N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide

N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide (PubChem CID 90853819) has the molecular formula C11H15ClN2S and a molecular weight of 242.78 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
PubChem CID90853819
Molecular FormulaC11H15ClN2S
Molecular Weight242.78 g/mol
Exact Mass242.06
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide
SMILESCCC(C)C(=S)NCc1ccc(Cl)nc1
InChIInChI=1S/C11H15ClN2S/c1-3-8(2)11(15)14-7-9-4-5-10(12)13-6-9/h4-6,8H,3,7H2,1-2H3,(H,14,15)
InChIKeyVCOBUBOYGRZSIZ-UHFFFAOYSA-N
XLogP3.20
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.78
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylpentanethioamide
CID 87549308
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
CID 163533915
CID 163533915
potassium N-[(6-chloro-3-pyridinyl)methyl]carbamodithioate
CID 11807316
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
(2S)-2-[(6-chloro-3-pyridinyl)methylamino]-3-methylbutan-1-ol
CID 103740251
2-chloro-5-[(2S)-2-methylbutyl]pyridine
CID 56840075
1-N-[(6-chloro-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 115683677
2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile
CID 1275941
1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173529
N-[(6-chloro-3-pyridinyl)methyl]hex-5-yn-3-amine
CID 115683729

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide (CID 90853819) is N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide is CCC(C)C(=S)NCc1ccc(Cl)nc1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide?
The InChIKey is VCOBUBOYGRZSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2S/c1-3-8(2)11(15)14-7-9-4-5-10(12)13-6-9/h4-6,8H,3,7H2,1-2H3,(H,14,15).
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide?
N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide has a molecular weight of 242.78 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-2-methylbutanethioamide is sourced from PubChem (CID 90853819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).