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

C17H18ClN3OS — CID 17372751

IUPACN-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C17H18ClN3OS/c18-15-3-1-2-4-16(15)19-17(23)21-11-9-20(10-12-21)13-5-7-14(22)8-6-13/h1-8,22H,9-12H2,(H,19,23)
InChIKeyCTPOFPCEMGZPJD-UHFFFAOYSA-N
MW347.87 g/mol
LogP3.56
Rot. Bonds2

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

N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 17372751) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID17372751
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC NameN-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccc(N2CCN(C(=S)Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C17H18ClN3OS/c18-15-3-1-2-4-16(15)19-17(23)21-11-9-20(10-12-21)13-5-7-14(22)8-6-13/h1-8,22H,9-12H2,(H,19,23)
InChIKeyCTPOFPCEMGZPJD-UHFFFAOYSA-N
XLogP3.56
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190
N-(2,3-dichlorophenyl)-4-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19654650
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569705
N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374202
N-(2-chlorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 23818759
N-(2-chlorophenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]propanamide
CID 46630893
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbothioyl]amino]benzoate
CID 95911907
N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 23908897
4-(3-chlorophenyl)-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 854798
1-(2-chlorophenyl)-3-[(4-morpholin-4-ylphenyl)methyl]thiourea
CID 94494667

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (CID 17372751) is N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is Oc1ccc(N2CCN(C(=S)Nc3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is CTPOFPCEMGZPJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c18-15-3-1-2-4-16(15)19-17(23)21-11-9-20(10-12-21)13-5-7-14(22)8-6-13/h1-8,22H,9-12H2,(H,19,23).
What are the key properties of N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 347.87 g/mol, XLogP of 3.56, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17372751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).