3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide

C11H17BrN2OS2 — CID 55173054

IUPAC3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1cc(Br)cs1
InChIInChI=1S/C11H17BrN2OS2/c1-15-5-4-14(3-2-11(13)16)7-10-6-9(12)8-17-10/h6,8H,2-5,7H2,1H3,(H2,13,16)
InChIKeyQNWMHJXWRMAQDS-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.64
Rot. Bonds8

About 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide

3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide (PubChem CID 55173054) has the molecular formula C11H17BrN2OS2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
PubChem CID55173054
Molecular FormulaC11H17BrN2OS2
Molecular Weight337.31 g/mol
Exact Mass336.00
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide
SMILESCOCCN(CCC(N)=S)Cc1cc(Br)cs1
InChIInChI=1S/C11H17BrN2OS2/c1-15-5-4-14(3-2-11(13)16)7-10-6-9(12)8-17-10/h6,8H,2-5,7H2,1H3,(H2,13,16)
InChIKeyQNWMHJXWRMAQDS-UHFFFAOYSA-N
XLogP2.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide (CID 55173054) is 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide is COCCN(CCC(N)=S)Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide?
The InChIKey is QNWMHJXWRMAQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS2/c1-15-5-4-14(3-2-11(13)16)7-10-6-9(12)8-17-10/h6,8H,2-5,7H2,1H3,(H2,13,16).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide?
3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide has a molecular weight of 337.31 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-(2-methoxyethyl)amino]propanethioamide is sourced from PubChem (CID 55173054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).