3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide

C11H16BrN3S — CID 104797303

IUPAC3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)Cc1cncc(Br)c1
InChIInChI=1S/C11H16BrN3S/c1-8(3-11(13)16)15(2)7-9-4-10(12)6-14-5-9/h4-6,8H,3,7H2,1-2H3,(H2,13,16)
InChIKeyDWLAEVJDUQIZQS-UHFFFAOYSA-N
MW302.24 g/mol
LogP2.34
Rot. Bonds5

About 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide

3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide (PubChem CID 104797303) has the molecular formula C11H16BrN3S and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide
PubChem CID104797303
Molecular FormulaC11H16BrN3S
Molecular Weight302.24 g/mol
Exact Mass301.02
IUPAC Name3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)Cc1cncc(Br)c1
InChIInChI=1S/C11H16BrN3S/c1-8(3-11(13)16)15(2)7-9-4-10(12)6-14-5-9/h4-6,8H,3,7H2,1-2H3,(H2,13,16)
InChIKeyDWLAEVJDUQIZQS-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(5-bromo-3-pyridinyl)methyl-(2-methylpropyl)amino]propanethioamide
CID 104797288
N-[(5-bromo-3-pyridinyl)methyl]-N,2-dimethylpropan-1-amine
CID 115596591
N-[(5-bromo-3-pyridinyl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651487
3-[methyl(pyrimidin-2-ylmethyl)amino]butanethioamide
CID 63224147
2-[(5-bromo-3-pyridinyl)methyl-propan-2-ylamino]-N'-hydroxyethanimidamide
CID 113454292
N-[(5-bromo-3-pyridinyl)methyl]-N-ethylsulfanylpropan-2-amine
CID 146229382
3-[(5-bromo-3-pyridinyl)methyl-methylamino]-2-methylpropanoic acid
CID 104800316
1-[5-(5-bromo-3-pyridinyl)-3-pyridinyl]-N,N-dimethylmethanamine
CID 68736734
3-[[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-methylamino]butanethioamide
CID 106795818
3-[methyl(pyridin-2-ylmethyl)amino]butanethioamide
CID 60914342
N'-[(5-bromo-3-pyridinyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 104798126
1-N-[(5-bromo-3-pyridinyl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 104796853

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide (CID 104797303) is 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide is CC(CC(N)=S)N(C)Cc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide?
The InChIKey is DWLAEVJDUQIZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3S/c1-8(3-11(13)16)15(2)7-9-4-10(12)6-14-5-9/h4-6,8H,3,7H2,1-2H3,(H2,13,16).
What are the key properties of 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide?
3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide has a molecular weight of 302.24 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methyl-methylamino]butanethioamide is sourced from PubChem (CID 104797303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).