N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide

C15H23N3S — CID 19654847

IUPACN-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C15H23N3S/c1-4-17-7-9-18(10-8-17)15(19)16-14-6-5-12(2)11-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,16,19)
InChIKeyQCZBUTFEWPFKSM-UHFFFAOYSA-N
MW277.44 g/mol
LogP2.64
Rot. Bonds2

About N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide

N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide (PubChem CID 19654847) has the molecular formula C15H23N3S and a molecular weight of 277.44 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide
PubChem CID19654847
Molecular FormulaC15H23N3S
Molecular Weight277.44 g/mol
Exact Mass277.16
IUPAC NameN-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide
SMILESCCN1CCN(C(=S)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C15H23N3S/c1-4-17-7-9-18(10-8-17)15(19)16-14-6-5-12(2)11-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,16,19)
InChIKeyQCZBUTFEWPFKSM-UHFFFAOYSA-N
XLogP2.64
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.44
LogP ≤ 52.64
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-(2,4-dimethylphenyl)-5-(4-ethylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104584
cycloheptyl-[1-[(2,4-dimethylphenyl)carbamothioyl]piperidin-4-yl]-methylazanium
CID 4250840
N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 17262191
N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
1-N,4-N-bis(2-methylphenyl)piperazine-1,4-dicarbothioamide
CID 8624605
N-(2,4-dimethylphenyl)-4-[hydroxy(diphenyl)methyl]piperidine-1-carbothioamide
CID 1297591
[2-(2,4-dimethylanilino)pyrimidin-5-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109254064
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-N-(2,4-dimethylphenyl)piperidine-1-carbothioamide
CID 1430289
N-(2,4-dimethylphenyl)-4-[methyl-[(1R,2R)-2-methylcyclohexyl]amino]piperidine-1-carbothioamide
CID 92696986
N-(2,5-dimethylphenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1490961
(4-ethylpiperazin-1-yl)-[5-methyl-2-(methylamino)phenyl]methanone
CID 62510512
N-(2,4-dimethylphenyl)-1-ethylazepan-4-amine
CID 65072468

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide?
The IUPAC name of N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide (CID 19654847) is N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide is CCN1CCN(C(=S)Nc2ccc(C)cc2C)CC1.
What is the InChIKey of N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide?
The InChIKey is QCZBUTFEWPFKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S/c1-4-17-7-9-18(10-8-17)15(19)16-14-6-5-12(2)11-13(14)3/h5-6,11H,4,7-10H2,1-3H3,(H,16,19).
What are the key properties of N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide?
N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide has a molecular weight of 277.44 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-4-ethylpiperazine-1-carbothioamide is sourced from PubChem (CID 19654847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).