3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide

C11H16BrN3S — CID 106875298

IUPAC3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide
SMILESCc1ccnc(N(C)C(C)CC(N)=S)c1Br
InChIInChI=1S/C11H16BrN3S/c1-7-4-5-14-11(10(7)12)15(3)8(2)6-9(13)16/h4-5,8H,6H2,1-3H3,(H2,13,16)
InChIKeyNNTZOONKSNULAN-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.65
Rot. Bonds4

About 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide

3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide (PubChem CID 106875298) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide
PubChem CID106875298
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide
SMILESCc1ccnc(N(C)C(C)CC(N)=S)c1Br
InChIInChI=1S/C11H16BrN3S/c1-7-4-5-14-11(10(7)12)15(3)8(2)6-9(13)16/h4-5,8H,6H2,1-3H3,(H2,13,16)
InChIKeyNNTZOONKSNULAN-UHFFFAOYSA-N
XLogP2.65
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 52.65
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-methyl-2-pyridinyl)-methylamino]propan-1-ol
CID 106876368
ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
CID 63223834
1-N-(3-bromo-4-methyl-2-pyridinyl)-1-N-methylpropane-1,2-diamine
CID 106879126
3-[[2-(dimethylamino)pyrimidin-4-yl]-methylamino]butanethioamide
CID 64830447
3-[methyl(pyridin-4-yl)amino]butanethioamide
CID 63223974
3-bromo-N-(1-cyclopropylethyl)-N,4-dimethylpyridin-2-amine
CID 106876628
N'-(3-bromo-4-methyl-2-pyridinyl)-N'-propan-2-ylethane-1,2-diamine
CID 106878743
3-[methyl-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]butanethioamide
CID 104730031
3-bromo-N,N-diethyl-4-methylpyridin-2-amine
CID 106876527
1-N-(3-bromo-4-methyl-2-pyridinyl)-1-N-methylbutane-1,3-diamine
CID 106879197
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide
CID 106795818
3-bromo-N,4-dimethyl-N-(2-methylbutan-2-yl)pyridin-2-amine
CID 106877136

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide?
The IUPAC name of 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide (CID 106875298) is 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide.
What is the SMILES notation for 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide?
The canonical SMILES for 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide is Cc1ccnc(N(C)C(C)CC(N)=S)c1Br.
What is the InChIKey of 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide?
The InChIKey is NNTZOONKSNULAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-7-4-5-14-11(10(7)12)15(3)8(2)6-9(13)16/h4-5,8H,6H2,1-3H3,(H2,13,16).
What are the key properties of 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide?
3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide has a molecular weight of 302.24 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-2-pyridinyl)-methylamino]butanethioamide is sourced from PubChem (CID 106875298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).