N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

C20H23N3O2S — CID 19655165

IUPACN-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(N2CCN(C(=S)Nc3cccc(C(C)=O)c3)CC2)c1
InChIInChI=1S/C20H23N3O2S/c1-15(24)16-5-3-6-17(13-16)21-20(26)23-11-9-22(10-12-23)18-7-4-8-19(14-18)25-2/h3-8,13-14H,9-12H2,1-2H3,(H,21,26)
InChIKeyGIGGOJJXZTZYDO-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.42
Rot. Bonds4

About N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide

N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 19655165) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID19655165
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC NameN-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(N2CCN(C(=S)Nc3cccc(C(C)=O)c3)CC2)c1
InChIInChI=1S/C20H23N3O2S/c1-15(24)16-5-3-6-17(13-16)21-20(26)23-11-9-22(10-12-23)18-7-4-8-19(14-18)25-2/h3-8,13-14H,9-12H2,1-2H3,(H,21,26)
InChIKeyGIGGOJJXZTZYDO-UHFFFAOYSA-N
XLogP3.42
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
N-(4-ethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8017270
4-(4-acetylphenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 8660392
N-(3-acetylphenyl)morpholine-4-carbothioamide
CID 19653714
N-[4-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 9372260
4-(3-methoxyphenyl)-N-(3-methylphenyl)piperazine-1-carboxamide
CID 16645833
N-(4-methoxy-2-methylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3858745
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276
N-(3-acetylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949450

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 19655165) is N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(N2CCN(C(=S)Nc3cccc(C(C)=O)c3)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is GIGGOJJXZTZYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-15(24)16-5-3-6-17(13-16)21-20(26)23-11-9-22(10-12-23)18-7-4-8-19(14-18)25-2/h3-8,13-14H,9-12H2,1-2H3,(H,21,26).
What are the key properties of N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide?
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 369.49 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19655165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).