N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

C20H26N4S — CID 2954902

IUPACN-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C20H26N4S/c1-3-16(2)17-7-9-18(10-8-17)22-20(25)24-14-12-23(13-15-24)19-6-4-5-11-21-19/h4-11,16H,3,12-15H2,1-2H3,(H,22,25)
InChIKeyBXDZSEGUROVOQQ-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.11
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide

N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (PubChem CID 2954902) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
PubChem CID2954902
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC NameN-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide
SMILESCCC(C)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C20H26N4S/c1-3-16(2)17-7-9-18(10-8-17)22-20(25)24-14-12-23(13-15-24)19-6-4-5-11-21-19/h4-11,16H,3,12-15H2,1-2H3,(H,22,25)
InChIKeyBXDZSEGUROVOQQ-UHFFFAOYSA-N
XLogP4.11
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide (CID 2954902) is N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is CCC(C)c1ccc(NC(=S)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
The InChIKey is BXDZSEGUROVOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c1-3-16(2)17-7-9-18(10-8-17)22-20(25)24-14-12-23(13-15-24)19-6-4-5-11-21-19/h4-11,16H,3,12-15H2,1-2H3,(H,22,25).
What are the key properties of N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide?
N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide has a molecular weight of 354.52 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-pyridin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 2954902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).