N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide

C16H20BrNOS — CID 138024894

IUPACN-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide
SMILESCC(CNC(=O)C1CC2(CSC2)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNOS/c1-11(12-2-4-14(17)5-3-12)8-18-15(19)13-6-16(7-13)9-20-10-16/h2-5,11,13H,6-10H2,1H3,(H,18,19)
InChIKeyVQHOXDCPVUAXIB-UHFFFAOYSA-N
MW354.31 g/mol
LogP3.81
Rot. Bonds4

About N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide

N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide (PubChem CID 138024894) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide
PubChem CID138024894
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide
SMILESCC(CNC(=O)C1CC2(CSC2)C1)c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNOS/c1-11(12-2-4-14(17)5-3-12)8-18-15(19)13-6-16(7-13)9-20-10-16/h2-5,11,13H,6-10H2,1H3,(H,18,19)
InChIKeyVQHOXDCPVUAXIB-UHFFFAOYSA-N
XLogP3.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide (CID 138024894) is N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide is CC(CNC(=O)C1CC2(CSC2)C1)c1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide?
The InChIKey is VQHOXDCPVUAXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-11(12-2-4-14(17)5-3-12)8-18-15(19)13-6-16(7-13)9-20-10-16/h2-5,11,13H,6-10H2,1H3,(H,18,19).
What are the key properties of N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide?
N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide has a molecular weight of 354.31 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenyl)propyl]-2-thiaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 138024894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).