3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide

C11H16ClN3S — CID 79841085

IUPAC3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)c1ccncc1Cl
InChIInChI=1S/C11H16ClN3S/c1-3-15(7-8(2)11(13)16)10-4-5-14-6-9(10)12/h4-6,8H,3,7H2,1-2H3,(H2,13,16)
InChIKeyOHODNCZNFGFXRT-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.48
Rot. Bonds5

About 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide

3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide (PubChem CID 79841085) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide
PubChem CID79841085
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)c1ccncc1Cl
InChIInChI=1S/C11H16ClN3S/c1-3-15(7-8(2)11(13)16)10-4-5-14-6-9(10)12/h4-6,8H,3,7H2,1-2H3,(H2,13,16)
InChIKeyOHODNCZNFGFXRT-UHFFFAOYSA-N
XLogP2.48
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide?
The IUPAC name of 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide (CID 79841085) is 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)c1ccncc1Cl.
What is the InChIKey of 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide?
The InChIKey is OHODNCZNFGFXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c1-3-15(7-8(2)11(13)16)10-4-5-14-6-9(10)12/h4-6,8H,3,7H2,1-2H3,(H2,13,16).
What are the key properties of 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide?
3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide has a molecular weight of 257.79 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-pyridinyl)-ethylamino]-2-methylpropanethioamide is sourced from PubChem (CID 79841085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).