3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide

C9H11BrClN3S — CID 103582230

IUPAC3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)c1ncc(Br)cc1Cl
InChIInChI=1S/C9H11BrClN3S/c1-14(3-2-8(12)15)9-7(11)4-6(10)5-13-9/h4-5H,2-3H2,1H3,(H2,12,15)
InChIKeyNZUCVXHIPQPAMP-UHFFFAOYSA-N
MW308.63 g/mol
LogP2.61
Rot. Bonds4

About 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide

3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide (PubChem CID 103582230) has the molecular formula C9H11BrClN3S and a molecular weight of 308.63 g/mol. Its IUPAC name is 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide
PubChem CID103582230
Molecular FormulaC9H11BrClN3S
Molecular Weight308.63 g/mol
Exact Mass306.95
IUPAC Name3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)c1ncc(Br)cc1Cl
InChIInChI=1S/C9H11BrClN3S/c1-14(3-2-8(12)15)9-7(11)4-6(10)5-13-9/h4-5H,2-3H2,1H3,(H2,12,15)
InChIKeyNZUCVXHIPQPAMP-UHFFFAOYSA-N
XLogP2.61
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.63
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]-N-methylpropanamide
CID 103580195
2-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]acetamide
CID 103583156
3-[(5-bromo-3-methyl-2-pyridinyl)-ethylamino]propanethioamide
CID 79712666
N-[(3-aminocyclobutyl)methyl]-5-bromo-3-chloro-N-methylpyridin-2-amine
CID 103584238
3-[(3-bromo-2-pyridinyl)-methylamino]propanethioamide
CID 61373156
N-[(5-amino-2-chlorophenyl)methyl]-5-bromo-3-chloro-N-methylpyridin-2-amine
CID 103582930
3-(N-(5-bromo-3-methyl-2-pyridinyl)anilino)propanethioamide
CID 79713421
3-[(5-bromo-3-chloro-2-pyridinyl)-ethylamino]propanimidamide
CID 103582333
6-[2-(4-bromophenyl)ethyl-methylamino]-5-chloropyridine-3-carboxamide
CID 133292141
5-bromo-3-chloro-N-(2-chloro-3-methoxypropyl)-N-methylpyridin-2-amine
CID 103584084
3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide
CID 79840987
ethyl 3-[(5-bromo-3-methyl-2-pyridinyl)-methylamino]propanoate
CID 79718648

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide?
The IUPAC name of 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide (CID 103582230) is 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide.
What is the SMILES notation for 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide?
The canonical SMILES for 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide is CN(CCC(N)=S)c1ncc(Br)cc1Cl.
What is the InChIKey of 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide?
The InChIKey is NZUCVXHIPQPAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3S/c1-14(3-2-8(12)15)9-7(11)4-6(10)5-13-9/h4-5H,2-3H2,1H3,(H2,12,15).
What are the key properties of 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide?
3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide has a molecular weight of 308.63 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-chloro-2-pyridinyl)-methylamino]propanethioamide is sourced from PubChem (CID 103582230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).