N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide

C18H25N3O2S — CID 27057320

IUPACN-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H25N3O2S/c1-13-5-3-6-14(2)16(13)19-18(24)21-10-8-20(9-11-21)17(22)15-7-4-12-23-15/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,24)/t15-/m0/s1
InChIKeyOQKJANJJHLWAAO-HNNXBMFYSA-N
MW347.48 g/mol
LogP2.32
Rot. Bonds2

About N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide

N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide (PubChem CID 27057320) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
PubChem CID27057320
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
SMILESCc1cccc(C)c1NC(=S)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C18H25N3O2S/c1-13-5-3-6-14(2)16(13)19-18(24)21-10-8-20(9-11-21)17(22)15-7-4-12-23-15/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,24)/t15-/m0/s1
InChIKeyOQKJANJJHLWAAO-HNNXBMFYSA-N
XLogP2.32
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.32
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-(4-bromophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1301971
N-(2,6-dimethylphenyl)oxolane-2-carboxamide
CID 3155119
4-acetyl-N-(2,6-dimethylphenyl)piperazine-1-carbothioamide
CID 23962507
4-[(2R)-oxolane-2-carbonyl]-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1312416
[4-(2-methylphenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 27233042
N-(3,5-difluorophenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 2986376
N-(3,4-dichlorophenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 1333024
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
N-(2,4-dimethoxyphenyl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3534553
N-(2,6-dimethylphenyl)azepane-1-carbothioamide
CID 4144359
N-[(4-chlorophenyl)methyl]-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide
CID 2208369

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide (CID 27057320) is N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide is Cc1cccc(C)c1NC(=S)N1CCN(C(=O)[C@@H]2CCCO2)CC1.
What is the InChIKey of N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
The InChIKey is OQKJANJJHLWAAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-13-5-3-6-14(2)16(13)19-18(24)21-10-8-20(9-11-21)17(22)15-7-4-12-23-15/h3,5-6,15H,4,7-12H2,1-2H3,(H,19,24)/t15-/m0/s1.
What are the key properties of N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide?
N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide has a molecular weight of 347.48 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-4-[(2S)-oxolane-2-carbonyl]piperazine-1-carbothioamide is sourced from PubChem (CID 27057320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).