4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide

C14H19N3O2S — CID 1070213

IUPAC4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c1-16-7-9-17(10-8-16)14(20)15-13(18)11-3-5-12(19-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,15,18,20)
InChIKeyBDZBDADKDGWRAF-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.96
Rot. Bonds2

About 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide

4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide (PubChem CID 1070213) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide.

Molecular Properties

Compound Name4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
PubChem CID1070213
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1
InChIInChI=1S/C14H19N3O2S/c1-16-7-9-17(10-8-16)14(20)15-13(18)11-3-5-12(19-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,15,18,20)
InChIKeyBDZBDADKDGWRAF-UHFFFAOYSA-N
XLogP0.96
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The IUPAC name of 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide (CID 1070213) is 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide.
What is the SMILES notation for 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The canonical SMILES for 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide is COc1ccc(C(=O)NC(=S)N2CCN(C)CC2)cc1.
What is the InChIKey of 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
The InChIKey is BDZBDADKDGWRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-16-7-9-17(10-8-16)14(20)15-13(18)11-3-5-12(19-2)6-4-11/h3-6H,7-10H2,1-2H3,(H,15,18,20).
What are the key properties of 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide?
4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide has a molecular weight of 293.39 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-(4-methylpiperazine-1-carbothioyl)benzamide is sourced from PubChem (CID 1070213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).