3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide

C9H12ClN3S — CID 79840987

IUPAC3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)c1ccncc1Cl
InChIInChI=1S/C9H12ClN3S/c1-13(5-3-9(11)14)8-2-4-12-6-7(8)10/h2,4,6H,3,5H2,1H3,(H2,11,14)
InChIKeyDRQMKMUIDWQVKS-UHFFFAOYSA-N
MW229.74 g/mol
LogP1.85
Rot. Bonds4

About 3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide

3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide (PubChem CID 79840987) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is 3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide
PubChem CID79840987
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)c1ccncc1Cl
InChIInChI=1S/C9H12ClN3S/c1-13(5-3-9(11)14)8-2-4-12-6-7(8)10/h2,4,6H,3,5H2,1H3,(H2,11,14)
InChIKeyDRQMKMUIDWQVKS-UHFFFAOYSA-N
XLogP1.85
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 51.85
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)-methylamino]propanethioamide?
The IUPAC name of 3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide (CID 79840987) is 3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide.
What is the SMILES notation for 3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide?
The canonical SMILES for 3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide is CN(CCC(N)=S)c1ccncc1Cl.
What is the InChIKey of 3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide?
The InChIKey is DRQMKMUIDWQVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-13(5-3-9(11)14)8-2-4-12-6-7(8)10/h2,4,6H,3,5H2,1H3,(H2,11,14).
What are the key properties of 3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide?
3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide has a molecular weight of 229.74 g/mol, XLogP of 1.85, 4 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)-methylamino]propanethioamide is sourced from PubChem (CID 79840987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).