N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide

C21H27N3S — CID 3771524

IUPACN-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(C(C)c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3S/c1-16-9-10-20(15-17(16)2)22-21(25)24-13-11-23(12-14-24)18(3)19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)
InChIKeyAGYQCISLVSHBAO-UHFFFAOYSA-N
MW353.54 g/mol
LogP4.38
Rot. Bonds3

About N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide

N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide (PubChem CID 3771524) has the molecular formula C21H27N3S and a molecular weight of 353.54 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
PubChem CID3771524
Molecular FormulaC21H27N3S
Molecular Weight353.54 g/mol
Exact Mass353.19
IUPAC NameN-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
SMILESCc1ccc(NC(=S)N2CCN(C(C)c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H27N3S/c1-16-9-10-20(15-17(16)2)22-21(25)24-13-11-23(12-14-24)18(3)19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25)
InChIKeyAGYQCISLVSHBAO-UHFFFAOYSA-N
XLogP4.38
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.54
LogP ≤ 54.38
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-chlorophenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide
CID 3310335
2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332577
N-(3-fluoro-4-methylphenyl)-4-[(1S)-1-phenylethyl]piperazine-1-carboxamide
CID 92757467
4-benzhydryl-N-(3,5-dimethylphenyl)piperazine-1-carbothioamide
CID 1076538
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
4-benzhydryl-N-phenylpiperazine-1-carbothioamide
CID 1109251
4-[butan-2-yl(methyl)amino]-N-(3,4-dimethylphenyl)piperidine-1-carbothioamide
CID 3665953
N-(3,4-dimethylphenyl)-4-(2-methoxyphenyl)piperidine-1-carbothioamide
CID 5010652
1-[(1S)-1-phenylethyl]-4-[(1R)-1-phenylethyl]piperazine
CID 3246046
4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
1-(3,4-dimethylphenyl)-3-[(1R,2R)-1-morpholin-4-yl-1-phenylpropan-2-yl]thiourea
CID 8656530

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide (CID 3771524) is N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide is Cc1ccc(NC(=S)N2CCN(C(C)c3ccccc3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is AGYQCISLVSHBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3S/c1-16-9-10-20(15-17(16)2)22-21(25)24-13-11-23(12-14-24)18(3)19-7-5-4-6-8-19/h4-10,15,18H,11-14H2,1-3H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide?
N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 353.54 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-(1-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3771524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).