4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide

C15H20FN3S — CID 8726052

IUPAC4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C15H20FN3S/c1-2-7-17-15(20)19-10-8-18(9-11-19)12-13-5-3-4-6-14(13)16/h2-6H,1,7-12H2,(H,17,20)
InChIKeyISFUIYATBVAYTQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.00
Rot. Bonds4

About 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide

4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide (PubChem CID 8726052) has the molecular formula C15H20FN3S and a molecular weight of 293.41 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
PubChem CID8726052
Molecular FormulaC15H20FN3S
Molecular Weight293.41 g/mol
Exact Mass293.14
IUPAC Name4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
SMILESC=CCNC(=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C15H20FN3S/c1-2-7-17-15(20)19-10-8-18(9-11-19)12-13-5-3-4-6-14(13)16/h2-6H,1,7-12H2,(H,17,20)
InChIKeyISFUIYATBVAYTQ-UHFFFAOYSA-N
XLogP2.00
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291263
N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291268
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 9098031
4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 19574397
cyclobutyl-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 113074078
4-(naphthalen-1-ylmethyl)-N-prop-2-enylpiperazin-4-ium-1-carbothioamide
CID 9097476
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
4-benzyl-N-prop-2-enylpiperidine-1-carbothioamide
CID 19654179
N-prop-2-enyl-4-pyridin-1-ium-2-ylpiperazine-1-carbothioamide
CID 7028381
N-[2-(dimethylamino)ethyl]-4-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113105789

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide (CID 8726052) is 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide is C=CCNC(=S)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide?
The InChIKey is ISFUIYATBVAYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3S/c1-2-7-17-15(20)19-10-8-18(9-11-19)12-13-5-3-4-6-14(13)16/h2-6H,1,7-12H2,(H,17,20).
What are the key properties of 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide?
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide has a molecular weight of 293.41 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide is sourced from PubChem (CID 8726052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).