N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide

C27H29ClN4OS — CID 17116309

IUPACN-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1
InChIInChI=1S/C27H29ClN4OS/c1-2-20-7-9-21(10-8-20)26(33)30-27(34)29-23-11-13-24(14-12-23)32-17-15-31(16-18-32)19-22-5-3-4-6-25(22)28/h3-14H,2,15-19H2,1H3,(H2,29,30,33,34)
InChIKeyADUUWRPYERTKKM-UHFFFAOYSA-N
MW493.08 g/mol
LogP5.35
Rot. Bonds6

About N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide

N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide (PubChem CID 17116309) has the molecular formula C27H29ClN4OS and a molecular weight of 493.08 g/mol. Its IUPAC name is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide.

Molecular Properties

Compound NameN-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide
PubChem CID17116309
Molecular FormulaC27H29ClN4OS
Molecular Weight493.08 g/mol
Exact Mass492.18
IUPAC NameN-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide
SMILESCCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1
InChIInChI=1S/C27H29ClN4OS/c1-2-20-7-9-21(10-8-20)26(33)30-27(34)29-23-11-13-24(14-12-23)32-17-15-31(16-18-32)19-22-5-3-4-6-25(22)28/h3-14H,2,15-19H2,1H3,(H2,29,30,33,34)
InChIKeyADUUWRPYERTKKM-UHFFFAOYSA-N
XLogP5.35
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.08
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17318072
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-3,4,5-trimethoxybenzamide
CID 17318077
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-5-(2,4-dichlorophenyl)furan-2-carboxamide
CID 17318115
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-ethylphenoxy)acetamide
CID 17111924
3,5-dichloro-N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17318152
N-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-phenylmethoxybenzamide
CID 17318170
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 2084128
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-4-chlorobenzamide
CID 1140531
N-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 21216609
N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-5-(3,4-dichlorophenyl)furan-2-carboxamide
CID 17318215
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 43914593

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide?
The IUPAC name of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide (CID 17116309) is N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide.
What is the SMILES notation for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide?
The canonical SMILES for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide is CCc1ccc(C(=O)NC(=S)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)cc1.
What is the InChIKey of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide?
The InChIKey is ADUUWRPYERTKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4OS/c1-2-20-7-9-21(10-8-20)26(33)30-27(34)29-23-11-13-24(14-12-23)32-17-15-31(16-18-32)19-22-5-3-4-6-25(22)28/h3-14H,2,15-19H2,1H3,(H2,29,30,33,34).
What are the key properties of N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide?
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide has a molecular weight of 493.08 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethylbenzamide is sourced from PubChem (CID 17116309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).