4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide

C18H18Cl2N4O2S — CID 23912933

IUPAC4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C18H18Cl2N4O2S/c19-13-10-21-11-14(20)17(13)23-3-5-24(6-4-23)18(27)22-12-1-2-15-16(9-12)26-8-7-25-15/h1-2,9-11H,3-8H2,(H,22,27)
InChIKeyMBFFMERZIUOLCT-UHFFFAOYSA-N
MW425.34 g/mol
LogP3.68
Rot. Bonds2

About 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide

4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide (PubChem CID 23912933) has the molecular formula C18H18Cl2N4O2S and a molecular weight of 425.34 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
PubChem CID23912933
Molecular FormulaC18H18Cl2N4O2S
Molecular Weight425.34 g/mol
Exact Mass424.05
IUPAC Name4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
SMILESS=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2c(Cl)cncc2Cl)CC1
InChIInChI=1S/C18H18Cl2N4O2S/c19-13-10-21-11-14(20)17(13)23-3-5-24(6-4-23)18(27)22-12-1-2-15-16(9-12)26-8-7-25-15/h1-2,9-11H,3-8H2,(H,22,27)
InChIKeyMBFFMERZIUOLCT-UHFFFAOYSA-N
XLogP3.68
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyridin-2-ylpiperazine-1-carbothioamide
CID 17375184
4-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4-diazepane-1-carbothioamide
CID 3695781
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbothioamide
CID 23967245
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfonylpiperazine-1-carbothioamide
CID 17375172
N-(2-chloro-4-methylphenyl)-4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioamide
CID 3807205
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(oxolane-2-carbonyl)piperazine-1-carbothioamide
CID 3867871
N-(3,4-dichlorophenyl)morpholine-4-carbothioamide
CID 773259
1-[(3,4-dichlorophenyl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 3604933
N-(3,4-dichlorophenyl)-4-pyrazin-2-ylpiperazine-1-carbothioamide
CID 3600467
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 17375192

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide?
The IUPAC name of 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide (CID 23912933) is 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide is S=C(Nc1ccc2c(c1)OCCO2)N1CCN(c2c(Cl)cncc2Cl)CC1.
What is the InChIKey of 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide?
The InChIKey is MBFFMERZIUOLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O2S/c19-13-10-21-11-14(20)17(13)23-3-5-24(6-4-23)18(27)22-12-1-2-15-16(9-12)26-8-7-25-15/h1-2,9-11H,3-8H2,(H,22,27).
What are the key properties of 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide?
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide has a molecular weight of 425.34 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 23912933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).