4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide

C18H21N3OS — CID 749205

IUPAC4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c1-22-17-9-7-16(8-10-17)20-11-13-21(14-12-20)18(23)19-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,19,23)
InChIKeySLEKJWUWRHCCCD-UHFFFAOYSA-N
MW327.45 g/mol
LogP3.21
Rot. Bonds3

About 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide

4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 749205) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID749205
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC Name4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C18H21N3OS/c1-22-17-9-7-16(8-10-17)20-11-13-21(14-12-20)18(23)19-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,19,23)
InChIKeySLEKJWUWRHCCCD-UHFFFAOYSA-N
XLogP3.21
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Isoxyl
CID 3001386
Etocarlide
CID 667483
1-(4-Methoxyphenyl)piperazine
CID 269722
Thiambutosine
CID 3002003
4-Thioureidoanisole
CID 667549
N-(4-Methoxyphenyl)-N'-phenylthiourea
CID 686507
1,3-Bis(4-methoxyphenyl)thiourea
CID 706970
1-Piperidinecarboxamide, N-(4-methoxyphenyl)-
CID 200753
1-Cyclohexyl-3-(4-methoxy-phenyl)-urea
CID 3397178
1-Ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 888433
(4-Methoxyphenyl)-[2-(p-anisidino)ethyl]amine
CID 1809552
N,N'-(Di-p-methoxyphenyl)urea
CID 136951

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide (CID 749205) is 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide is COc1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is SLEKJWUWRHCCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-22-17-9-7-16(8-10-17)20-11-13-21(14-12-20)18(23)19-15-5-3-2-4-6-15/h2-10H,11-14H2,1H3,(H,19,23).
What are the key properties of 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide?
4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 327.45 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 749205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).