N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

C18H20ClN3O2S — CID 17374202

IUPACN-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H20ClN3O2S/c1-24-17-7-2-13(19)12-16(17)20-18(25)22-10-8-21(9-11-22)14-3-5-15(23)6-4-14/h2-7,12,23H,8-11H2,1H3,(H,20,25)
InChIKeyMEUQXNNVBNLCOC-UHFFFAOYSA-N
MW377.90 g/mol
LogP3.57
Rot. Bonds3

About N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide

N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 17374202) has the molecular formula C18H20ClN3O2S and a molecular weight of 377.90 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID17374202
Molecular FormulaC18H20ClN3O2S
Molecular Weight377.90 g/mol
Exact Mass377.10
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(Cl)cc1NC(=S)N1CCN(c2ccc(O)cc2)CC1
InChIInChI=1S/C18H20ClN3O2S/c1-24-17-7-2-13(19)12-16(17)20-18(25)22-10-8-21(9-11-22)14-3-5-15(23)6-4-14/h2-7,12,23H,8-11H2,1H3,(H,20,25)
InChIKeyMEUQXNNVBNLCOC-UHFFFAOYSA-N
XLogP3.57
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.90
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 1295630
N-(3,5-dimethoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372757
N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-cyanophenyl)piperazine-1-carbothioamide
CID 3419833
N-(2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17372751
N-(5-chloro-2-methoxyphenyl)-4-(3,4-dimethylphenyl)piperazine-1-carboxamide
CID 113111620
N-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 1075987
N-(5-chloro-2-methoxyphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3871737
N-(4-bromo-2-chlorophenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374190
N-(4-chloro-2,5-dimethoxyphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3547091
4-(2,4-dimethoxyphenyl)-N-(2,5-dimethoxyphenyl)piperazine-1-carbothioamide
CID 4669459
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
CID 19654388
methyl 4-[(5-chloro-2-methoxyphenyl)carbamoyl]piperazine-1-carboxylate
CID 108875630

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide (CID 17374202) is N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is COc1ccc(Cl)cc1NC(=S)N1CCN(c2ccc(O)cc2)CC1.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is MEUQXNNVBNLCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O2S/c1-24-17-7-2-13(19)12-16(17)20-18(25)22-10-8-21(9-11-22)14-3-5-15(23)6-4-14/h2-7,12,23H,8-11H2,1H3,(H,20,25).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide?
N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 377.90 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-(4-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17374202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).