N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide

C20H26N4S — CID 9214905

IUPACN-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C20H26N4S/c1-16(2)18-3-5-19(6-4-18)22-20(25)24-13-11-23(12-14-24)15-17-7-9-21-10-8-17/h3-10,16H,11-15H2,1-2H3,(H,22,25)
InChIKeySBBFJFJSAQSERE-UHFFFAOYSA-N
MW354.52 g/mol
LogP3.72
Rot. Bonds4

About N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide

N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide (PubChem CID 9214905) has the molecular formula C20H26N4S and a molecular weight of 354.52 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide
PubChem CID9214905
Molecular FormulaC20H26N4S
Molecular Weight354.52 g/mol
Exact Mass354.19
IUPAC NameN-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide
SMILESCC(C)c1ccc(NC(=S)N2CCN(Cc3ccncc3)CC2)cc1
InChIInChI=1S/C20H26N4S/c1-16(2)18-3-5-19(6-4-18)22-20(25)24-13-11-23(12-14-24)15-17-7-9-21-10-8-17/h3-10,16H,11-15H2,1-2H3,(H,22,25)
InChIKeySBBFJFJSAQSERE-UHFFFAOYSA-N
XLogP3.72
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 ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)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

4-[(4-chlorophenyl)methyl]-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 19289652
4-[(4-chlorophenyl)methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113107881
4-(pyridin-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]-1,4-diazepane-1-carbothioamide
CID 3333789
N-(4-propan-2-ylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149206
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
N-(3-fluoro-4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxamide
CID 17087629
N-(4-butan-2-ylphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 2957070
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
ethyl N-[4-[4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carbonyl]phenyl]carbamate
CID 9183800
N-(4-bromo-2-chlorophenyl)-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carbothioamide
CID 3809810
N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide (CID 9214905) is N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide is CC(C)c1ccc(NC(=S)N2CCN(Cc3ccncc3)CC2)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide?
The InChIKey is SBBFJFJSAQSERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4S/c1-16(2)18-3-5-19(6-4-18)22-20(25)24-13-11-23(12-14-24)15-17-7-9-21-10-8-17/h3-10,16H,11-15H2,1-2H3,(H,22,25).
What are the key properties of N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide?
N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide has a molecular weight of 354.52 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-4-(pyridin-4-ylmethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 9214905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).