N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

C16H19F2N3O2S — CID 2986376

IUPACN-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(C1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H19F2N3O2S/c17-11-8-12(18)10-13(9-11)19-16(24)21-5-3-20(4-6-21)15(22)14-2-1-7-23-14/h8-10,14H,1-7H2,(H,19,24)
InChIKeyBXJWVEUTMNNERX-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.98
Rot. Bonds2

About N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide

N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 2986376) has the molecular formula C16H19F2N3O2S and a molecular weight of 355.41 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
PubChem CID2986376
Molecular FormulaC16H19F2N3O2S
Molecular Weight355.41 g/mol
Exact Mass355.12
IUPAC NameN-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(C1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1
InChIInChI=1S/C16H19F2N3O2S/c17-11-8-12(18)10-13(9-11)19-16(24)21-5-3-20(4-6-21)15(22)14-2-1-7-23-14/h8-10,14H,1-7H2,(H,19,24)
InChIKeyBXJWVEUTMNNERX-UHFFFAOYSA-N
XLogP1.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.98
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-(3-chloro-4-fluorophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2030671
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
N-(4-bromophenyl)-4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301969
N-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301971
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1312416
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 27057320
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
N-(3,5-dimethylphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 6464827
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide (CID 2986376) is N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is O=C(C1CCCO1)N1CCN(C(=S)Nc2cc(F)cc(F)c2)CC1.
What is the InChIKey of N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is BXJWVEUTMNNERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N3O2S/c17-11-8-12(18)10-13(9-11)19-16(24)21-5-3-20(4-6-21)15(22)14-2-1-7-23-14/h8-10,14H,1-7H2,(H,19,24).
What are the key properties of N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide?
N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 355.41 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2986376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).