N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide

C16H24FN3S — CID 19291263

IUPACN-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C16H24FN3S/c1-2-3-8-18-16(21)20-11-9-19(10-12-20)13-14-6-4-5-7-15(14)17/h4-7H,2-3,8-13H2,1H3,(H,18,21)
InChIKeyJZXASLIUSYIIDX-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.62
Rot. Bonds5

About N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide

N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19291263) has the molecular formula C16H24FN3S and a molecular weight of 309.45 g/mol. Its IUPAC name is N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19291263
Molecular FormulaC16H24FN3S
Molecular Weight309.45 g/mol
Exact Mass309.17
IUPAC NameN-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C16H24FN3S/c1-2-3-8-18-16(21)20-11-9-19(10-12-20)13-14-6-4-5-7-15(14)17/h4-7H,2-3,8-13H2,1H3,(H,18,21)
InChIKeyJZXASLIUSYIIDX-UHFFFAOYSA-N
XLogP2.62
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-ethoxypropyl)-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19291268
N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574284
4-[(2-fluorophenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 8726052
4-[(2-bromophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19291660
4-(naphthalen-1-ylmethyl)-N-propylpiperazine-1-carbothioamide
CID 9097497
4-[(2,3-difluorophenyl)methyl]-N-(2-phenylethyl)piperazine-1-carbothioamide
CID 19574397
N-butyl-2-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 43020083
4-[(2-fluorophenyl)methyl]-N-(2-methoxyphenyl)piperazine-1-carbothioamide
CID 19289754
4-benzoyl-N-butylpiperazine-1-carbothioamide
CID 7945044
4-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperazine-1-carbothioamide
CID 19574293
1-butyl-3-ethyl-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111789134
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19291263) is N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide is CCCCNC(=S)N1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is JZXASLIUSYIIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3S/c1-2-3-8-18-16(21)20-11-9-19(10-12-20)13-14-6-4-5-7-15(14)17/h4-7H,2-3,8-13H2,1H3,(H,18,21).
What are the key properties of N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 309.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(2-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19291263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).