N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide

C17H17F2N3O2S2 — CID 9218517

IUPACN-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1cccs1)N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C17H17F2N3O2S2/c18-16(19)24-13-5-3-12(4-6-13)20-17(25)22-9-7-21(8-10-22)15(23)14-2-1-11-26-14/h1-6,11,16H,7-10H2,(H,20,25)
InChIKeyPSSYMCKIXQZPJV-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.50
Rot. Bonds4

About N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide

N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide (PubChem CID 9218517) has the molecular formula C17H17F2N3O2S2 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
PubChem CID9218517
Molecular FormulaC17H17F2N3O2S2
Molecular Weight397.47 g/mol
Exact Mass397.07
IUPAC NameN-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
SMILESO=C(c1cccs1)N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1
InChIInChI=1S/C17H17F2N3O2S2/c18-16(19)24-13-5-3-12(4-6-13)20-17(25)22-9-7-21(8-10-22)15(23)14-2-1-11-26-14/h1-6,11,16H,7-10H2,(H,20,25)
InChIKeyPSSYMCKIXQZPJV-UHFFFAOYSA-N
XLogP3.50
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.50
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-methylphenyl)-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide
CID 9218497
1-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperidine-4-carboxamide
CID 7943164
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
N-[4-(difluoromethoxy)phenyl]-4-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 3580341
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]piperazin-1-yl]acetamide
CID 9213724
N-[3-(difluoromethoxy)phenyl]-1-(thiophene-2-carbonyl)azetidine-3-carboxamide
CID 90511249
N-phenyl-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 51186037
4-[(2R)-butan-2-yl]oxy-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 27235802
1-[4-(difluoromethoxy)phenyl]-3-thiophen-2-ylpropane-1,3-dione
CID 18175410
N-tert-butyl-2-[4-[[4-(difluoromethoxy)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetamide
CID 8561515
2-[[amino(thiophen-2-yl)methylidene]amino]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
CID 75621361
2-amino-N-[4-(difluoromethoxy)phenyl]-2-thiophen-2-ylacetamide
CID 115286009

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide (CID 9218517) is N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide is O=C(c1cccs1)N1CCN(C(=S)Nc2ccc(OC(F)F)cc2)CC1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide?
The InChIKey is PSSYMCKIXQZPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2S2/c18-16(19)24-13-5-3-12(4-6-13)20-17(25)22-9-7-21(8-10-22)15(23)14-2-1-11-26-14/h1-6,11,16H,7-10H2,(H,20,25).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide?
N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide has a molecular weight of 397.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-4-(thiophene-2-carbonyl)piperazine-1-carbothioamide is sourced from PubChem (CID 9218517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).