N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide

C18H23N3O2S3 — CID 2543765

IUPACN-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
SMILESCC(C)c1ccccc1NC(=S)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H23N3O2S3/c1-14(2)15-6-3-4-7-16(15)19-18(24)20-9-11-21(12-10-20)26(22,23)17-8-5-13-25-17/h3-8,13-14H,9-12H2,1-2H3,(H,19,24)
InChIKeyYFQHHUBVISKAHZ-UHFFFAOYSA-N
MW409.60 g/mol
LogP3.57
Rot. Bonds4

About N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide

N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide (PubChem CID 2543765) has the molecular formula C18H23N3O2S3 and a molecular weight of 409.60 g/mol. Its IUPAC name is N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
PubChem CID2543765
Molecular FormulaC18H23N3O2S3
Molecular Weight409.60 g/mol
Exact Mass409.10
IUPAC NameN-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
SMILESCC(C)c1ccccc1NC(=S)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C18H23N3O2S3/c1-14(2)15-6-3-4-7-16(15)19-18(24)20-9-11-21(12-10-20)26(22,23)17-8-5-13-25-17/h3-8,13-14H,9-12H2,1-2H3,(H,19,24)
InChIKeyYFQHHUBVISKAHZ-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-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

Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide (CID 2543765) is N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide is CC(C)c1ccccc1NC(=S)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide?
The InChIKey is YFQHHUBVISKAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2S3/c1-14(2)15-6-3-4-7-16(15)19-18(24)20-9-11-21(12-10-20)26(22,23)17-8-5-13-25-17/h3-8,13-14H,9-12H2,1-2H3,(H,19,24).
What are the key properties of N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide?
N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide has a molecular weight of 409.60 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2543765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).