4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide

C17H19ClFN3OS2 — CID 166182970

IUPAC4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)s3)CC2)cc1F
InChIInChI=1S/C17H19ClFN3OS2/c1-23-15-4-2-12(10-14(15)19)20-17(24)22-8-6-21(7-9-22)11-13-3-5-16(18)25-13/h2-5,10H,6-9,11H2,1H3,(H,20,24)
InChIKeyYBAKVODFKUWZBF-UHFFFAOYSA-N
MW399.94 g/mol
LogP4.06
Rot. Bonds4

About 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide

4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 166182970) has the molecular formula C17H19ClFN3OS2 and a molecular weight of 399.94 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID166182970
Molecular FormulaC17H19ClFN3OS2
Molecular Weight399.94 g/mol
Exact Mass399.06
IUPAC Name4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)s3)CC2)cc1F
InChIInChI=1S/C17H19ClFN3OS2/c1-23-15-4-2-12(10-14(15)19)20-17(24)22-8-6-21(7-9-22)11-13-3-5-16(18)25-13/h2-5,10H,6-9,11H2,1H3,(H,20,24)
InChIKeyYBAKVODFKUWZBF-UHFFFAOYSA-N
XLogP4.06
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-[(4-methoxyphenyl)methyl]piperazine-1-carbothioamide
CID 8561289
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 9262222
N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 9098035
N-(4-chlorophenyl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 31773245
4-[(4-cyanophenyl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carboxamide
CID 51116707
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 27841620
1-(3-fluoro-4-methoxyphenyl)-3-[3-(pyrrolidin-1-ylmethyl)phenyl]thiourea
CID 53488476
4-[(5-chlorothiophen-2-yl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17149149
4-[(3-chloro-4-fluorophenyl)methyl]-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 17377810
N-(3,4-dimethoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carbothioamide
CID 19654388
N-(3-chloro-4-fluorophenyl)-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574283
1-[4-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-fluorophenyl]ethanone
CID 51244446

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide (CID 166182970) is 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(Cc3ccc(Cl)s3)CC2)cc1F.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is YBAKVODFKUWZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3OS2/c1-23-15-4-2-12(10-14(15)19)20-17(24)22-8-6-21(7-9-22)11-13-3-5-16(18)25-13/h2-5,10H,6-9,11H2,1H3,(H,20,24).
What are the key properties of 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide?
4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 399.94 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)methyl]-N-(3-fluoro-4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 166182970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).