[4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione

C18H18N2S2 — CID 578531

IUPAC[4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione
SMILESS=C(c1ccccc1)N1CCN(C(=S)c2ccccc2)CC1
InChIInChI=1S/C18H18N2S2/c21-17(15-7-3-1-4-8-15)19-11-13-20(14-12-19)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyUAECCVTYKLPSEX-UHFFFAOYSA-N
MW326.49 g/mol
LogP3.36
Rot. Bonds2

About [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione

[4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione (PubChem CID 578531) has the molecular formula C18H18N2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione.

Molecular Properties

Compound Name[4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione
PubChem CID578531
Molecular FormulaC18H18N2S2
Molecular Weight326.49 g/mol
Exact Mass326.09
IUPAC Name[4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione
SMILESS=C(c1ccccc1)N1CCN(C(=S)c2ccccc2)CC1
InChIInChI=1S/C18H18N2S2/c21-17(15-7-3-1-4-8-15)19-11-13-20(14-12-19)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2
InChIKeyUAECCVTYKLPSEX-UHFFFAOYSA-N
XLogP3.36
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione?
The IUPAC name of [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione (CID 578531) is [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione.
What is the SMILES notation for [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione?
The canonical SMILES for [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione is S=C(c1ccccc1)N1CCN(C(=S)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione?
The InChIKey is UAECCVTYKLPSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S2/c21-17(15-7-3-1-4-8-15)19-11-13-20(14-12-19)18(22)16-9-5-2-6-10-16/h1-10H,11-14H2.
What are the key properties of [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione?
[4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione has a molecular weight of 326.49 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenecarbonothioyl)piperazin-1-yl]-phenylmethanethione is sourced from PubChem (CID 578531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).