4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide

C18H18FN3OS — CID 55821119

IUPAC4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C18H18FN3OS/c19-15-3-1-2-4-16(15)21-9-11-22(12-10-21)18(23)14-7-5-13(6-8-14)17(20)24/h1-8H,9-12H2,(H2,20,24)
InChIKeyRARWJSTUKHXHPK-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.42
Rot. Bonds3

About 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide

4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide (PubChem CID 55821119) has the molecular formula C18H18FN3OS and a molecular weight of 343.43 g/mol. Its IUPAC name is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
PubChem CID55821119
Molecular FormulaC18H18FN3OS
Molecular Weight343.43 g/mol
Exact Mass343.12
IUPAC Name4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1
InChIInChI=1S/C18H18FN3OS/c19-15-3-1-2-4-16(15)21-9-11-22(12-10-21)18(23)14-7-5-13(6-8-14)17(20)24/h1-8H,9-12H2,(H2,20,24)
InChIKeyRARWJSTUKHXHPK-UHFFFAOYSA-N
XLogP2.42
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzoic acid
CID 82183776
(4-tert-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 783844
[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl] acetate
CID 798609
(4-butylphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217763
[4-(2-fluorophenyl)piperazin-1-yl]-thiophen-3-ylmethanone
CID 17418431
1,3-benzodioxol-5-yl-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 798083
(2-aminophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3648748
(4-chlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 975323
(4-bromophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 1303892
[4-(2-fluorophenyl)piperazin-1-yl]-(4-prop-2-ynoxyphenyl)methanone
CID 6471948
[4-(2-fluorophenyl)piperazin-1-yl]-[4-(2-methylpropoxy)phenyl]methanone
CID 2995080
2-[4-(4-fluorobenzoyl)piperazin-1-yl]benzonitrile
CID 113080805

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide?
The IUPAC name of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide (CID 55821119) is 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide.
What is the SMILES notation for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide?
The canonical SMILES for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide is NC(=S)c1ccc(C(=O)N2CCN(c3ccccc3F)CC2)cc1.
What is the InChIKey of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide?
The InChIKey is RARWJSTUKHXHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3OS/c19-15-3-1-2-4-16(15)21-9-11-22(12-10-21)18(23)14-7-5-13(6-8-14)17(20)24/h1-8H,9-12H2,(H2,20,24).
What are the key properties of 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide?
4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide has a molecular weight of 343.43 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluorophenyl)piperazine-1-carbonyl]benzenecarbothioamide is sourced from PubChem (CID 55821119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).