N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide

C13H19N3OS — CID 805407

IUPACN-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(C)CC2)c1
InChIInChI=1S/C13H19N3OS/c1-15-6-8-16(9-7-15)13(18)14-11-4-3-5-12(10-11)17-2/h3-5,10H,6-9H2,1-2H3,(H,14,18)
InChIKeyYQTZGTXLTMZRBB-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.64
Rot. Bonds2

About N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide

N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide (PubChem CID 805407) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
PubChem CID805407
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(C)CC2)c1
InChIInChI=1S/C13H19N3OS/c1-15-6-8-16(9-7-15)13(18)14-11-4-3-5-12(10-11)17-2/h3-5,10H,6-9H2,1-2H3,(H,14,18)
InChIKeyYQTZGTXLTMZRBB-UHFFFAOYSA-N
XLogP1.64
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide (CID 805407) is N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(C)CC2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide?
The InChIKey is YQTZGTXLTMZRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-15-6-8-16(9-7-15)13(18)14-11-4-3-5-12(10-11)17-2/h3-5,10H,6-9H2,1-2H3,(H,14,18).
What are the key properties of N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide?
N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide has a molecular weight of 265.38 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-4-methylpiperazine-1-carbothioamide is sourced from PubChem (CID 805407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).