4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

C19H22N4O2S — CID 53257091

IUPAC4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H22N4O2S/c1-13-9-14(2)20-18(10-13)21-19(26)23-7-5-22(6-8-23)15-3-4-16-17(11-15)25-12-24-16/h3-4,9-11H,5-8,12H2,1-2H3,(H,20,21,26)
InChIKeyTXOHPVWTGPDJEF-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.95
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide

4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257091) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257091
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc4c(c3)OCO4)CC2)c1
InChIInChI=1S/C19H22N4O2S/c1-13-9-14(2)20-18(10-13)21-19(26)23-7-5-22(6-8-23)15-3-4-16-17(11-15)25-12-24-16/h3-4,9-11H,5-8,12H2,1-2H3,(H,20,21,26)
InChIKeyTXOHPVWTGPDJEF-UHFFFAOYSA-N
XLogP2.95
TPSA49.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
CID 660321
2-(3,4-Methylenedioxyphenylamino)-6-(3-acetamidophenyl)pyrazine
CID 11501142
N-(4,6-dimethylpyridin-2-yl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 53257104
4-[3-(difluoromethoxy)phenyl]-N-(4,6-dimethylpyridin-2-yl)piperazine-1-carbothioamide
CID 53257109
N-(4,6-dimethylpyridin-2-yl)-4-[3-methoxy-5-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 53257114
1-(4,6-Dimethyl-pyrimidin-2-yl)-piperidine-4-carboxylic acid benzo[1,3]dioxol-5-ylamide
CID 645742
1-(3,4-Dimethoxyphenyl)-3-(4,6-dimethylpyridin-2-yl)thiourea
CID 970818
1-(3,4-Dimethoxyphenyl)-3-(3-methylpyridin-2-yl)thiourea
CID 978044
1-(1,3-Benzodioxol-5-yl)-3-(5-methylpyridin-2-yl)urea
CID 6464804
1-(1,3-Benzodioxol-5-yl)-3-(6-methyl-2-pyridinyl)urea
CID 6465706
1-(1,3-Benzodioxol-5-yl)-3-(4-methylpyridin-2-yl)urea
CID 6466443
1-(1,3-Benzodioxol-5-yl)-3-(4,6-dimethylpyridin-2-yl)urea
CID 6466515

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 53257091) is 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3ccc4c(c3)OCO4)CC2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is TXOHPVWTGPDJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c1-13-9-14(2)20-18(10-13)21-19(26)23-7-5-22(6-8-23)15-3-4-16-17(11-15)25-12-24-16/h3-4,9-11H,5-8,12H2,1-2H3,(H,20,21,26).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 370.48 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).