4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide

C19H22FN3OS — CID 19289754

IUPAC4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C19H22FN3OS/c1-24-18-9-5-4-8-17(18)21-19(25)23-12-10-22(11-13-23)14-15-6-2-3-7-16(15)20/h2-9H,10-14H2,1H3,(H,21,25)
InChIKeyVGGZDCICZSMULA-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.35
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide

4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 19289754) has the molecular formula C19H22FN3OS and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID19289754
Molecular FormulaC19H22FN3OS
Molecular Weight359.47 g/mol
Exact Mass359.15
IUPAC Name4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccccc1NC(=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C19H22FN3OS/c1-24-18-9-5-4-8-17(18)21-19(25)23-12-10-22(11-13-23)14-15-6-2-3-7-16(15)20/h2-9H,10-14H2,1H3,(H,21,25)
InChIKeyVGGZDCICZSMULA-UHFFFAOYSA-N
XLogP3.35
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 30642247
(2,6-dimethoxyphenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 1112852
1-[(2,3-dimethoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine
CID 770198
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
4-[(4-chlorophenyl)methyl]-N-[2-(difluoromethoxy)phenyl]piperazine-1-carbothioamide
CID 19289683
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8726052
N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291268
N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carbothioamide
CID 9284434
(2,3-difluoro-6-methoxyphenyl)-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 70705968
N-(2-ethoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 19289440
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113074066
3-[(4-fluorophenyl)methyl]-N-(2-methoxyphenyl)-1,3-diazinan-3-ium-1-carbothioamide
CID 4095860

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide (CID 19289754) is 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide is COc1ccccc1NC(=S)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is VGGZDCICZSMULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3OS/c1-24-18-9-5-4-8-17(18)21-19(25)23-12-10-22(11-13-23)14-15-6-2-3-7-16(15)20/h2-9H,10-14H2,1H3,(H,21,25).
What are the key properties of 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide?
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 359.47 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 19289754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).