4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide

C14H20FN3S — CID 2459541

IUPAC4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C14H20FN3S/c1-11(2)16-14(19)18-9-7-17(8-10-18)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,19)
InChIKeyDHZWOVWMBLNWRB-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.23
Rot. Bonds2

About 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide

4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide (PubChem CID 2459541) has the molecular formula C14H20FN3S and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
PubChem CID2459541
Molecular FormulaC14H20FN3S
Molecular Weight281.40 g/mol
Exact Mass281.14
IUPAC Name4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide
SMILESCC(C)NC(=S)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C14H20FN3S/c1-11(2)16-14(19)18-9-7-17(8-10-18)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,19)
InChIKeyDHZWOVWMBLNWRB-UHFFFAOYSA-N
XLogP2.23
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The IUPAC name of 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide (CID 2459541) is 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide is CC(C)NC(=S)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide?
The InChIKey is DHZWOVWMBLNWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3S/c1-11(2)16-14(19)18-9-7-17(8-10-18)13-6-4-3-5-12(13)15/h3-6,11H,7-10H2,1-2H3,(H,16,19).
What are the key properties of 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide?
4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide has a molecular weight of 281.40 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-propan-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 2459541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).