2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide

C14H18BrN3OS — CID 114882193

IUPAC2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide
SMILESNC(=O)CC1CCN(c2cccc(Br)c2C(N)=S)CC1
InChIInChI=1S/C14H18BrN3OS/c15-10-2-1-3-11(13(10)14(17)20)18-6-4-9(5-7-18)8-12(16)19/h1-3,9H,4-8H2,(H2,16,19)(H2,17,20)
InChIKeySNOOVHJNZPFQEX-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.18
Rot. Bonds4

About 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide

2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide (PubChem CID 114882193) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound Name2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide
PubChem CID114882193
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide
SMILESNC(=O)CC1CCN(c2cccc(Br)c2C(N)=S)CC1
InChIInChI=1S/C14H18BrN3OS/c15-10-2-1-3-11(13(10)14(17)20)18-6-4-9(5-7-18)8-12(16)19/h1-3,9H,4-8H2,(H2,16,19)(H2,17,20)
InChIKeySNOOVHJNZPFQEX-UHFFFAOYSA-N
XLogP2.18
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide?
The IUPAC name of 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide (CID 114882193) is 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide.
What is the SMILES notation for 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide?
The canonical SMILES for 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide is NC(=O)CC1CCN(c2cccc(Br)c2C(N)=S)CC1.
What is the InChIKey of 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide?
The InChIKey is SNOOVHJNZPFQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c15-10-2-1-3-11(13(10)14(17)20)18-6-4-9(5-7-18)8-12(16)19/h1-3,9H,4-8H2,(H2,16,19)(H2,17,20).
What are the key properties of 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide?
2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide has a molecular weight of 356.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromo-2-carbamothioylphenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 114882193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).