4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide

C21H23N3O3S — CID 8655688

IUPAC4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-6-8-16(9-7-15)22-21(28)24-12-10-23(11-13-24)20(25)19-14-26-17-4-2-3-5-18(17)27-19/h2-9,19H,10-14H2,1H3,(H,22,28)/t19-/m0/s1
InChIKeyQIBOCNNLMJEAAJ-IBGZPJMESA-N
MW397.50 g/mol
LogP2.68
Rot. Bonds2

About 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide

4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide (PubChem CID 8655688) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
PubChem CID8655688
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1
InChIInChI=1S/C21H23N3O3S/c1-15-6-8-16(9-7-15)22-21(28)24-12-10-23(11-13-24)20(25)19-14-26-17-4-2-3-5-18(17)27-19/h2-9,19H,10-14H2,1H3,(H,22,28)/t19-/m0/s1
InChIKeyQIBOCNNLMJEAAJ-IBGZPJMESA-N
XLogP2.68
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(2,3-dimethylphenyl)piperazine-1-carbothioamide
CID 8655715
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 17322150
N-(4-bromophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carboxamide
CID 5011473
N-(2,5-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbothioamide
CID 5009727
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 17322160
cyclohexyl-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]methanone
CID 51150235
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 9368272
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide (CID 8655688) is 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)cc1.
What is the InChIKey of 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
The InChIKey is QIBOCNNLMJEAAJ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-15-6-8-16(9-7-15)22-21(28)24-12-10-23(11-13-24)20(25)19-14-26-17-4-2-3-5-18(17)27-19/h2-9,19H,10-14H2,1H3,(H,22,28)/t19-/m0/s1.
What are the key properties of 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide?
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide has a molecular weight of 397.50 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8655688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).