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

C24H34N6O2S2 — CID 87704248

IUPAC4-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(N)=S)CC2)cc1.COc1ccc(N2CCN(C(N)=S)CC2)cc1
InChIInChI=1S/2C12H17N3OS/c2*1-16-11-4-2-10(3-5-11)14-6-8-15(9-7-14)12(13)17/h2*2-5H,6-9H2,1H3,(H2,13,17)
InChIKeyAYUNIYPDVIVCKK-UHFFFAOYSA-N
MW502.71 g/mol
LogP2.12
Rot. Bonds4

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

4-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 87704248) has the molecular formula C24H34N6O2S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID87704248
Molecular FormulaC24H34N6O2S2
Molecular Weight502.71 g/mol
Exact Mass502.22
IUPAC Name4-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(N2CCN(C(N)=S)CC2)cc1.COc1ccc(N2CCN(C(N)=S)CC2)cc1
InChIInChI=1S/2C12H17N3OS/c2*1-16-11-4-2-10(3-5-11)14-6-8-15(9-7-14)12(13)17/h2*2-5H,6-9H2,1H3,(H2,13,17)
InChIKeyAYUNIYPDVIVCKK-UHFFFAOYSA-N
XLogP2.12
TPSA83.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-hydroxy-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 55080376
(E)-2-cyano-3-[4-(4-methoxyphenyl)piperazin-1-yl]but-2-enethioamide
CID 87798823
4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 24693485
3-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 60913997
(2-hydroxy-3-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanethione
CID 135715508
bis(4-(4-methoxyphenyl)piperazine-1-carboximidamide);sulfuric acid
CID 71755493
2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]urea
CID 18159287
1-(4-methoxyphenyl)piperidine
CID 10130315
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 87704248) is 4-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(N2CCN(C(N)=S)CC2)cc1.COc1ccc(N2CCN(C(N)=S)CC2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is AYUNIYPDVIVCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H17N3OS/c2*1-16-11-4-2-10(3-5-11)14-6-8-15(9-7-14)12(13)17/h2*2-5H,6-9H2,1H3,(H2,13,17).
What are the key properties of 4-(4-methoxyphenyl)piperazine-1-carbothioamide?
4-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 502.71 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 87704248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).