4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide

C20H24ClN3S — CID 19655011

IUPAC4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccccc1NC(=S)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H24ClN3S/c1-3-16-6-4-5-7-18(16)22-20(25)24-12-10-23(11-13-24)19-14-17(21)9-8-15(19)2/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)
InChIKeyVRMOJBWPUHZRBI-UHFFFAOYSA-N
MW373.95 g/mol
LogP4.73
Rot. Bonds3

About 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide

4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide (PubChem CID 19655011) has the molecular formula C20H24ClN3S and a molecular weight of 373.95 g/mol. Its IUPAC name is 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
PubChem CID19655011
Molecular FormulaC20H24ClN3S
Molecular Weight373.95 g/mol
Exact Mass373.14
IUPAC Name4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
SMILESCCc1ccccc1NC(=S)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C20H24ClN3S/c1-3-16-6-4-5-7-18(16)22-20(25)24-12-10-23(11-13-24)19-14-17(21)9-8-15(19)2/h4-9,14H,3,10-13H2,1-2H3,(H,22,25)
InChIKeyVRMOJBWPUHZRBI-UHFFFAOYSA-N
XLogP4.73
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 54.73
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

4-(5-chloro-2-methylphenyl)-N-[(4-chlorophenyl)methyl]piperazine-1-carbothioamide
CID 17262773
methyl 2-[4-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 2197219
N-(4-butylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 4650727
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-(4-acetylphenyl)-4-(5-chloro-2-methylphenyl)piperazine-1-carbothioamide
CID 19629994
N-(2-chloro-3-methylphenyl)-4-(2,5-dimethylphenyl)piperazine-1-carbothioamide
CID 17171473
4-(5-chloro-2-methylphenyl)-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 6467007
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
4-(5-chloro-2-methylphenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carbothioamide
CID 2472217
2-[[4-(5-chloro-2-methylphenyl)piperazine-1-carbothioyl]amino]ethyl-dimethylazanium
CID 2472216
N,4-bis(2-methylphenyl)piperazine-1-carbothioamide
CID 779377

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide (CID 19655011) is 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide is CCc1ccccc1NC(=S)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide?
The InChIKey is VRMOJBWPUHZRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3S/c1-3-16-6-4-5-7-18(16)22-20(25)24-12-10-23(11-13-24)19-14-17(21)9-8-15(19)2/h4-9,14H,3,10-13H2,1-2H3,(H,22,25).
What are the key properties of 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide?
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide has a molecular weight of 373.95 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19655011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).