3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide

C11H16BrN3S — CID 104776587

IUPAC3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)c1ccncc1Br
InChIInChI=1S/C11H16BrN3S/c1-8(2)15(6-4-11(13)16)10-3-5-14-7-9(10)12/h3,5,7-8H,4,6H2,1-2H3,(H2,13,16)
InChIKeyPLEUBRKMVJDNRK-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.74
Rot. Bonds5

About 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide

3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide (PubChem CID 104776587) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide.

Molecular Properties

Compound Name3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
PubChem CID104776587
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide
SMILESCC(C)N(CCC(N)=S)c1ccncc1Br
InChIInChI=1S/C11H16BrN3S/c1-8(2)15(6-4-11(13)16)10-3-5-14-7-9(10)12/h3,5,7-8H,4,6H2,1-2H3,(H2,13,16)
InChIKeyPLEUBRKMVJDNRK-UHFFFAOYSA-N
XLogP2.74
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.74
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

2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]ethanol
CID 104777752
ethyl 2-[(3-bromo-4-pyridinyl)-propan-2-ylamino]acetate
CID 104779166
3-[(3-chloro-4-pyridinyl)-methylamino]propanethioamide
CID 79840987
3-[(3-bromo-4-pyridinyl)-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 113451993
3-[(3-chloro-4-pyridinyl)-ethylamino]propanethioamide
CID 79841086
3-[(2-methylpyrimidin-4-yl)-propan-2-ylamino]propanethioamide
CID 62785660
N'-(3-bromo-4-pyridinyl)-N'-(2-methylpropyl)ethane-1,2-diamine
CID 104779291
3-[(5-methylpyridazin-3-yl)-propan-2-ylamino]propanethioamide
CID 106549301
3-[(2-bromophenyl)methyl-propan-2-ylamino]propanethioamide
CID 54998442
3-[propan-2-yl(quinolin-2-yl)amino]propanethioamide
CID 54996763
3-(aminomethyl)-N-propan-2-yl-N-propylpyridin-4-amine
CID 81248637
3-bromo-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarbothioamide
CID 82804443

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide?
The IUPAC name of 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide (CID 104776587) is 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide.
What is the SMILES notation for 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide?
The canonical SMILES for 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide is CC(C)N(CCC(N)=S)c1ccncc1Br.
What is the InChIKey of 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide?
The InChIKey is PLEUBRKMVJDNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-8(2)15(6-4-11(13)16)10-3-5-14-7-9(10)12/h3,5,7-8H,4,6H2,1-2H3,(H2,13,16).
What are the key properties of 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide?
3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide has a molecular weight of 302.24 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-pyridinyl)-propan-2-ylamino]propanethioamide is sourced from PubChem (CID 104776587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).