N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide

C19H21N3O3S — CID 2421163

IUPACN-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C19H21N3O3S/c1-25-15-8-6-14(7-9-15)18(24)20-19(26)22-12-10-21(11-13-22)16-4-2-3-5-17(16)23/h2-9,23H,10-13H2,1H3,(H,20,24,26)
InChIKeyFKBLBZSCQHRHNB-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.24
Rot. Bonds3

About N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide

N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide (PubChem CID 2421163) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide
PubChem CID2421163
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1
InChIInChI=1S/C19H21N3O3S/c1-25-15-8-6-14(7-9-15)18(24)20-19(26)22-12-10-21(11-13-22)16-4-2-3-5-17(16)23/h2-9,23H,10-13H2,1H3,(H,20,24,26)
InChIKeyFKBLBZSCQHRHNB-UHFFFAOYSA-N
XLogP2.24
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide?
The IUPAC name of N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide (CID 2421163) is N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)N2CCN(c3ccccc3O)CC2)cc1.
What is the InChIKey of N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide?
The InChIKey is FKBLBZSCQHRHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-25-15-8-6-14(7-9-15)18(24)20-19(26)22-12-10-21(11-13-22)16-4-2-3-5-17(16)23/h2-9,23H,10-13H2,1H3,(H,20,24,26).
What are the key properties of N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide?
N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide has a molecular weight of 371.46 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxyphenyl)piperazine-1-carbothioyl]-4-methoxybenzamide is sourced from PubChem (CID 2421163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).