N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

C16H16FN3OS2 — CID 729935

IUPACN-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIInChI=1S/C16H16FN3OS2/c17-12-3-5-13(6-4-12)19-7-9-20(10-8-19)16(22)18-15(21)14-2-1-11-23-14/h1-6,11H,7-10H2,(H,18,21,22)
InChIKeyMDMGFFNYPHLZDG-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.72
Rot. Bonds2

About N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide

N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (PubChem CID 729935) has the molecular formula C16H16FN3OS2 and a molecular weight of 349.46 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
PubChem CID729935
Molecular FormulaC16H16FN3OS2
Molecular Weight349.46 g/mol
Exact Mass349.07
IUPAC NameN-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide
SMILESO=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1
InChIInChI=1S/C16H16FN3OS2/c17-12-3-5-13(6-4-12)19-7-9-20(10-8-19)16(22)18-15(21)14-2-1-11-23-14/h1-6,11H,7-10H2,(H,18,21,22)
InChIKeyMDMGFFNYPHLZDG-UHFFFAOYSA-N
XLogP2.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.72
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

Piperazine, 1-phenyl-4-(2-thenoyl)-
CID 259478
(5Z)-1-(2-fluorophenyl)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-diazinane-4,6-dione
CID 1905297
1-Phenyl-3-(thiophene-2-carbonyl)-thiourea
CID 817333
N-[[4-(diethylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 817337
1-(2-Fluorophenyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 845054
N-[4-[[acetamido(sulfanylidene)methyl]amino]phenyl]-2-thiophenecarboxamide
CID 892549
N-((4-morpholinophenyl)carbamothioyl)thiophene-2-carboxamide
CID 718042
1-(4-Fluorophenyl)-4-[3-(2-thienyl)acryloyl]piperazine
CID 840243
{4-[4-(2-Thienylcarbonyl)piperazin-1-yl]phenyl}amine
CID 1154358
N-(4-Fluorophenyl)-4-(piperidine-1-sulfonyl)thiophene-2-carboxamide
CID 1252955
[4-(4-Phenylpiperazin-1-yl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 660306
N-{[4-(piperidin-1-yl)phenyl]carbamothioyl}thiophene-2-carboxamide
CID 716779

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide (CID 729935) is N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is O=C(NC(=S)N1CCN(c2ccc(F)cc2)CC1)c1cccs1.
What is the InChIKey of N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
The InChIKey is MDMGFFNYPHLZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3OS2/c17-12-3-5-13(6-4-12)19-7-9-20(10-8-19)16(22)18-15(21)14-2-1-11-23-14/h1-6,11H,7-10H2,(H,18,21,22).
What are the key properties of N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide?
N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)piperazine-1-carbothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 729935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).