4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide

C18H21N3O2S — CID 8627137

IUPAC4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3ccccc3O)CC2)c1
InChIInChI=1S/C18H21N3O2S/c1-23-15-6-4-5-14(13-15)19-18(24)21-11-9-20(10-12-21)16-7-2-3-8-17(16)22/h2-8,13,22H,9-12H2,1H3,(H,19,24)
InChIKeyHFZXDKSKDRFZAR-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.92
Rot. Bonds3

About 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide

4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 8627137) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID8627137
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3ccccc3O)CC2)c1
InChIInChI=1S/C18H21N3O2S/c1-23-15-6-4-5-14(13-15)19-18(24)21-11-9-20(10-12-21)16-7-2-3-8-17(16)22/h2-8,13,22H,9-12H2,1H3,(H,19,24)
InChIKeyHFZXDKSKDRFZAR-UHFFFAOYSA-N
XLogP2.92
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.92
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,4-bis(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3839532
N-(3-methoxyphenyl)thiomorpholine-4-carbothioamide
CID 125475588
N-(3-methoxyphenyl)-4-(6-methyl-2-pyridinyl)piperazine-1-carbothioamide
CID 23995873
N-(4-anilinophenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 3890089
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(3,5-dichlorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 17374222
N-(3,5-difluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2986425
N-(3-acetylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 19655165
N-(3-cyanophenyl)-4-(2,4-dimethoxyphenyl)piperazine-1-carbothioamide
CID 3585680
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
methyl 2-[4-[(3-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113586
4-benzylsulfonyl-N-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 8658304

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide (CID 8627137) is 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(c3ccccc3O)CC2)c1.
What is the InChIKey of 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is HFZXDKSKDRFZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-23-15-6-4-5-14(13-15)19-18(24)21-11-9-20(10-12-21)16-7-2-3-8-17(16)22/h2-8,13,22H,9-12H2,1H3,(H,19,24).
What are the key properties of 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide?
4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 343.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyphenyl)-N-(3-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 8627137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).