N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide

C19H20FN3S — CID 23912111

IUPACN-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(C=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H20FN3S/c20-17-6-8-18(9-7-17)21-19(24)23-14-12-22(13-15-23)11-10-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,21,24)
InChIKeyMFHZDAPJLNSPLN-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.81
Rot. Bonds3

About N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide

N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide (PubChem CID 23912111) has the molecular formula C19H20FN3S and a molecular weight of 341.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide
PubChem CID23912111
Molecular FormulaC19H20FN3S
Molecular Weight341.46 g/mol
Exact Mass341.14
IUPAC NameN-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide
SMILESFc1ccc(NC(=S)N2CCN(C=Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H20FN3S/c20-17-6-8-18(9-7-17)21-19(24)23-14-12-22(13-15-23)11-10-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,21,24)
InChIKeyMFHZDAPJLNSPLN-UHFFFAOYSA-N
XLogP3.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-benzhydryl-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 1076537
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
N-(3,5-difluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 17272299
N-(4-fluorophenyl)-4-hydroxypiperidine-1-carbothioamide
CID 942767
N-(4-fluorophenyl)-4-methyl-1,4-diazepane-1-carbothioamide
CID 8624615
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-(4-fluorophenyl)piperazine-1-carbothioamide
CID 2011627
(3R)-N-(4-fluorophenyl)-3-hydroxypiperidine-1-carbothioamide
CID 8669559
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-phenylmorpholine-4-carbothioamide
CID 139054920
N-(3,5-dichlorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 19655391

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide (CID 23912111) is N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide is Fc1ccc(NC(=S)N2CCN(C=Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide?
The InChIKey is MFHZDAPJLNSPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3S/c20-17-6-8-18(9-7-17)21-19(24)23-14-12-22(13-15-23)11-10-16-4-2-1-3-5-16/h1-11H,12-15H2,(H,21,24).
What are the key properties of N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide?
N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide has a molecular weight of 341.46 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(2-phenylethenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 23912111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).