N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide

C21H27N3S — CID 3766128

IUPACN-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3S/c1-21(2,3)17-9-11-18(12-10-17)22-20(25)24-15-13-23(14-16-24)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3,(H,22,25)
InChIKeyUHZSHQGUSFESJH-UHFFFAOYSA-N
MW353.53 g/mol
LogP4.50
Rot. Bonds2

About N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide

N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide (PubChem CID 3766128) has the molecular formula C21H27N3S and a molecular weight of 353.53 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
PubChem CID3766128
Molecular FormulaC21H27N3S
Molecular Weight353.53 g/mol
Exact Mass353.19
IUPAC NameN-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide
SMILESCC(C)(C)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C21H27N3S/c1-21(2,3)17-9-11-18(12-10-17)22-20(25)24-15-13-23(14-16-24)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3,(H,22,25)
InChIKeyUHZSHQGUSFESJH-UHFFFAOYSA-N
XLogP4.50
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-4-phenylpiperazine-1-carbothioamide
CID 4615067
4-(3-hydroxyphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 17312667
N-(4-tert-butylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 123480278
N-[[4-(4-benzoylpiperazin-1-yl)phenyl]carbamothioyl]-4-tert-butylbenzamide
CID 17115940
N-(3-acetylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 19654358
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
N-(4-tert-butylphenyl)-3-(4-phenylpiperazin-1-yl)propanamide
CID 109027175
4-(3-chlorophenyl)-N-(4-methylphenyl)piperazine-1-carbothioamide
CID 8627170
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-phenylmorpholine-4-carbothioamide
CID 139054920

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide (CID 3766128) is N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide is CC(C)(C)c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide?
The InChIKey is UHZSHQGUSFESJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-21(2,3)17-9-11-18(12-10-17)22-20(25)24-15-13-23(14-16-24)19-7-5-4-6-8-19/h4-12H,13-16H2,1-3H3,(H,22,25).
What are the key properties of N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide?
N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide has a molecular weight of 353.53 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 3766128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).