N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide

C16H20BrN3O2S — CID 1301971

IUPACN-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
SMILESO=C([C@@H]1CCCO1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H20BrN3O2S/c17-12-3-5-13(6-4-12)18-16(23)20-9-7-19(8-10-20)15(21)14-2-1-11-22-14/h3-6,14H,1-2,7-11H2,(H,18,23)/t14-/m0/s1
InChIKeyVPPGTIUILABMHG-AWEZNQCLSA-N
MW398.33 g/mol
LogP2.47
Rot. Bonds2

About N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide

N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide (PubChem CID 1301971) has the molecular formula C16H20BrN3O2S and a molecular weight of 398.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
PubChem CID1301971
Molecular FormulaC16H20BrN3O2S
Molecular Weight398.33 g/mol
Exact Mass397.05
IUPAC NameN-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
SMILESO=C([C@@H]1CCCO1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H20BrN3O2S/c17-12-3-5-13(6-4-12)18-16(23)20-9-7-19(8-10-20)15(21)14-2-1-11-22-14/h3-6,14H,1-2,7-11H2,(H,18,23)/t14-/m0/s1
InChIKeyVPPGTIUILABMHG-AWEZNQCLSA-N
XLogP2.47
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.47
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

N-(4-bromophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301969
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
N-(4-bromophenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 6464785
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 2986376
N-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2030671
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1312416
N-[4-[4-(oxolane-2-carbonyl)piperazin-1-yl]phenyl]acetamide
CID 113078283
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 47032814

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide (CID 1301971) is N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide is O=C([C@@H]1CCCO1)N1CCN(C(=S)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The InChIKey is VPPGTIUILABMHG-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20BrN3O2S/c17-12-3-5-13(6-4-12)18-16(23)20-9-7-19(8-10-20)15(21)14-2-1-11-22-14/h3-6,14H,1-2,7-11H2,(H,18,23)/t14-/m0/s1.
What are the key properties of N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide has a molecular weight of 398.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide is sourced from PubChem (CID 1301971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).