4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide

C19H21N3O2S — CID 2460838

IUPAC4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-24-17-9-7-16(8-10-17)20-19(25)22-13-11-21(12-14-22)18(23)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,20,25)
InChIKeyFLGJWXLAVXGUGC-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.85
Rot. Bonds3

About 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide

4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 2460838) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID2460838
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C19H21N3O2S/c1-24-17-9-7-16(8-10-17)20-19(25)22-13-11-21(12-14-22)18(23)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,20,25)
InChIKeyFLGJWXLAVXGUGC-UHFFFAOYSA-N
XLogP2.85
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 3150576
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
4-benzoyl-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 127044821
4-methoxy-N-[1-(phenylcarbamothioyl)piperidin-4-yl]benzamide
CID 3218579
N-[4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]phenyl]benzamide
CID 55917529
N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17335407
1-(4-methoxyphenyl)-3-[4-(piperidine-1-carbonyl)phenyl]urea
CID 1289713
N-[[4-(azepane-1-carbonyl)phenyl]carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 17199308
4-benzoyl-N-naphthalen-1-ylpiperazine-1-carbothioamide
CID 25098148
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-phenylethanone
CID 110366218
2-chloro-N-[[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17334117
[4-[[4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]phenyl]methoxy]phenyl]-phenylmethanone
CID 87056027

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 2460838) is 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is FLGJWXLAVXGUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-24-17-9-7-16(8-10-17)20-19(25)22-13-11-21(12-14-22)18(23)15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,20,25).
What are the key properties of 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 355.46 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-N-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 2460838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).