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

C14H20FN3S — CID 972635

IUPACN-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C14H20FN3S/c1-2-16-14(19)18-9-7-17(8-10-18)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3,(H,16,19)
InChIKeyYGTHQXULCCCIHV-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.84
Rot. Bonds3

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

N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 972635) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID972635
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC NameN-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C14H20FN3S/c1-2-16-14(19)18-9-7-17(8-10-18)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3,(H,16,19)
InChIKeyYGTHQXULCCCIHV-UHFFFAOYSA-N
XLogP1.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.84
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

1-Benzylpiperazine
CID 75994
N,N'-Dibenzylthiourea
CID 838375
N-(Phenylmethyl)thiourea
CID 737375
1-(3-Fluorobenzyl)piperazine
CID 903813
1-(4-Fluorobenzyl)piperazine
CID 796563
3-Benzyl-1,1-dimethyl-2-thiourea
CID 855080
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
1,1-Dibenzyl-3-prop-2-en-1-ylthiourea
CID 1552103
1-[(4-Fluorophenyl)methyl]-4-methylpiperazine
CID 765182
5-Benzyl-1-propyl-1,3,5-triazinane-2-thione
CID 751582
1-Benzyl-3-cyclohexyl-1-propan-2-ylthiourea
CID 714760
5-Phenethyl-1,3,5-triazinane-2-thione
CID 738558

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 972635) is N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is CCNC(=S)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is YGTHQXULCCCIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-2-16-14(19)18-9-7-17(8-10-18)11-12-3-5-13(15)6-4-12/h3-6H,2,7-11H2,1H3,(H,16,19).
What are the key properties of N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 281.40 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 972635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).