N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide

C18H20ClN3OS — CID 100569705

IUPACN-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
SMILESOc1cccc(CN2CCN(C(=S)Nc3ccccc3Cl)CC2)c1
InChIInChI=1S/C18H20ClN3OS/c19-16-6-1-2-7-17(16)20-18(24)22-10-8-21(9-11-22)13-14-4-3-5-15(23)12-14/h1-7,12,23H,8-11,13H2,(H,20,24)
InChIKeySEDTUFLISPJLBO-UHFFFAOYSA-N
MW361.90 g/mol
LogP3.56
Rot. Bonds3

About N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide

N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide (PubChem CID 100569705) has the molecular formula C18H20ClN3OS and a molecular weight of 361.90 g/mol. Its IUPAC name is N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
PubChem CID100569705
Molecular FormulaC18H20ClN3OS
Molecular Weight361.90 g/mol
Exact Mass361.10
IUPAC NameN-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
SMILESOc1cccc(CN2CCN(C(=S)Nc3ccccc3Cl)CC2)c1
InChIInChI=1S/C18H20ClN3OS/c19-16-6-1-2-7-17(16)20-18(24)22-10-8-21(9-11-22)13-14-4-3-5-15(23)12-14/h1-7,12,23H,8-11,13H2,(H,20,24)
InChIKeySEDTUFLISPJLBO-UHFFFAOYSA-N
XLogP3.56
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
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-anilinophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide
CID 100569882
4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 100570111
N-(2,4-dichlorophenyl)-4-[(3-methylphenyl)methyl]piperazine-1-carbothioamide
CID 19289628
N-(2-chlorophenyl)-4-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 6466390
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
4-[(3,4-dichlorophenyl)methyl]-N-(2-ethoxyphenyl)piperazine-1-carbothioamide
CID 2957065
2-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-2-oxoacetamide
CID 44892193
3-(4-benzylpiperazin-1-yl)-N-(2-chlorophenyl)-3-oxopropanamide
CID 108949335
N-(2,3-dichlorophenyl)-4-ethylpiperazine-1-carbothioamide
CID 17262191
4-[(3-fluorophenyl)methyl]-N-phenylpiperazine-1-carbothioamide
CID 17263413
3-[[4-[2-(2-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]methyl]phenol
CID 111750511

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide (CID 100569705) is N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide is Oc1cccc(CN2CCN(C(=S)Nc3ccccc3Cl)CC2)c1.
What is the InChIKey of N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is SEDTUFLISPJLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3OS/c19-16-6-1-2-7-17(16)20-18(24)22-10-8-21(9-11-22)13-14-4-3-5-15(23)12-14/h1-7,12,23H,8-11,13H2,(H,20,24).
What are the key properties of N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide?
N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 361.90 g/mol, XLogP of 3.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-4-[(3-hydroxyphenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 100569705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).