(1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea

C23H29N7O3S — CID 17078508

IUPAC(1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
SMILESCCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C23H29N7O3S/c1-4-24-23(34)28-22(27-21-25-15(2)13-16(3)26-21)30-11-9-29(10-12-30)20(31)19-14-32-17-7-5-6-8-18(17)33-19/h5-8,13,19H,4,9-12,14H2,1-3H3,(H2,24,25,26,27,28,34)
InChIKeyHORMGMSMPCYLKX-UHFFFAOYSA-N
MW483.60 g/mol
LogP1.74
Rot. Bonds3

About (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea

(1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea (PubChem CID 17078508) has the molecular formula C23H29N7O3S and a molecular weight of 483.60 g/mol. Its IUPAC name is (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea.

Molecular Properties

Compound Name(1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
PubChem CID17078508
Molecular FormulaC23H29N7O3S
Molecular Weight483.60 g/mol
Exact Mass483.21
IUPAC Name(1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
SMILESCCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C23H29N7O3S/c1-4-24-23(34)28-22(27-21-25-15(2)13-16(3)26-21)30-11-9-29(10-12-30)20(31)19-14-32-17-7-5-6-8-18(17)33-19/h5-8,13,19H,4,9-12,14H2,1-3H3,(H2,24,25,26,27,28,34)
InChIKeyHORMGMSMPCYLKX-UHFFFAOYSA-N
XLogP1.74
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351076
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
(1Z)-1-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea
CID 17078541
4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655689
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8655688
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 9367930
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-N-(ethylcarbamoyl)acetamide
CID 47006358
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(ethylamino)piperidin-1-yl]methanone
CID 60818054
(2S)-2-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 30720356
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-N-(2-methoxyethyl)piperazine-1-carbothioamide
CID 17322160
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-4-propyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]methanone
CID 75490372

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea?
The IUPAC name of (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea (CID 17078508) is (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea.
What is the SMILES notation for (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea?
The canonical SMILES for (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea is CCNC(=S)/N=C(/Nc1nc(C)cc(C)n1)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea?
The InChIKey is HORMGMSMPCYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O3S/c1-4-24-23(34)28-22(27-21-25-15(2)13-16(3)26-21)30-11-9-29(10-12-30)20(31)19-14-32-17-7-5-6-8-18(17)33-19/h5-8,13,19H,4,9-12,14H2,1-3H3,(H2,24,25,26,27,28,34).
What are the key properties of (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea?
(1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea has a molecular weight of 483.60 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-[(4,6-dimethylpyrimidin-2-yl)amino]methylidene]-3-ethylthiourea is sourced from PubChem (CID 17078508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).