N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

C17H17Cl2N3OS — CID 17374222

IUPACN-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccccc1N1CCN(C(=S)Nc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H17Cl2N3OS/c18-12-9-13(19)11-14(10-12)20-17(24)22-7-5-21(6-8-22)15-3-1-2-4-16(15)23/h1-4,9-11,23H,5-8H2,(H,20,24)
InChIKeyWLBUFAWOUYLJOO-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.22
Rot. Bonds2

About N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide

N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (PubChem CID 17374222) has the molecular formula C17H17Cl2N3OS and a molecular weight of 382.32 g/mol. Its IUPAC name is N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
PubChem CID17374222
Molecular FormulaC17H17Cl2N3OS
Molecular Weight382.32 g/mol
Exact Mass381.05
IUPAC NameN-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
SMILESOc1ccccc1N1CCN(C(=S)Nc2cc(Cl)cc(Cl)c2)CC1
InChIInChI=1S/C17H17Cl2N3OS/c18-12-9-13(19)11-14(10-12)20-17(24)22-7-5-21(6-8-22)15-3-1-2-4-16(15)23/h1-4,9-11,23H,5-8H2,(H,20,24)
InChIKeyWLBUFAWOUYLJOO-UHFFFAOYSA-N
XLogP4.22
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.22
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-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2986425
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8627137
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
N-(4-acetylphenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374223
N-(3-chlorophenyl)-4-(2-cyanophenyl)piperazine-1-carbothioamide
CID 3586677
N-(4-chlorophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
CID 162655838
N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanamide
CID 4797002
4-(2-chlorophenyl)-N-(2,4-dichlorophenyl)piperazine-1-carbothioamide
CID 20787689
(2R)-N-(3,5-dichlorophenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 7940777
N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391
N-(4-bromophenyl)-4-(2,3-dichlorophenyl)piperazine-1-carbothioamide
CID 162659951

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide (CID 17374222) is N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is Oc1ccccc1N1CCN(C(=S)Nc2cc(Cl)cc(Cl)c2)CC1.
What is the InChIKey of N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
The InChIKey is WLBUFAWOUYLJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3OS/c18-12-9-13(19)11-14(10-12)20-17(24)22-7-5-21(6-8-22)15-3-1-2-4-16(15)23/h1-4,9-11,23H,5-8H2,(H,20,24).
What are the key properties of N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide?
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide has a molecular weight of 382.32 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17374222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).