N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide

C19H22ClN3OS — CID 3709597

IUPACN-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H22ClN3OS/c1-2-24-18-6-4-3-5-17(18)22-11-13-23(14-12-22)19(25)21-16-9-7-15(20)8-10-16/h3-10H,2,11-14H2,1H3,(H,21,25)
InChIKeyYDLQKKNXSHBERY-UHFFFAOYSA-N
MW375.93 g/mol
LogP4.26
Rot. Bonds4

About N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide

N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide (PubChem CID 3709597) has the molecular formula C19H22ClN3OS and a molecular weight of 375.93 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
PubChem CID3709597
Molecular FormulaC19H22ClN3OS
Molecular Weight375.93 g/mol
Exact Mass375.12
IUPAC NameN-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
SMILESCCOc1ccccc1N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H22ClN3OS/c1-2-24-18-6-4-3-5-17(18)22-11-13-23(14-12-22)19(25)21-16-9-7-15(20)8-10-16/h3-10H,2,11-14H2,1H3,(H,21,25)
InChIKeyYDLQKKNXSHBERY-UHFFFAOYSA-N
XLogP4.26
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.93
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-4-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 19655264
4-(2-ethoxyphenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113112383
N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
CID 162655838
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-(4-chloro-2-methylphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113207
N-(3-chloro-4-methoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 113113423
N-(3-fluoro-4-methylphenyl)-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 55427013
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341
N-(3,4-dimethoxyphenyl)-4-(2-ethoxyphenyl)piperazine-1-carboxamide
CID 2210416
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(4-butan-2-ylphenyl)-4-(2-fluorophenyl)piperazine-1-carbothioamide
CID 19654909
4-(2,5-dimethylphenyl)-N-(4-ethoxyphenyl)piperazine-1-carbothioamide
CID 17171495

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide (CID 3709597) is N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide is CCOc1ccccc1N1CCN(C(=S)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is YDLQKKNXSHBERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3OS/c1-2-24-18-6-4-3-5-17(18)22-11-13-23(14-12-22)19(25)21-16-9-7-15(20)8-10-16/h3-10H,2,11-14H2,1H3,(H,21,25).
What are the key properties of N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide?
N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 375.93 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(2-ethoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3709597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).