N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

C17H22FN5S — CID 19289541

IUPACN-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCc1c(NC(=S)N2CCN(Cc3ccc(F)cc3)CC2)cnn1C
InChIInChI=1S/C17H22FN5S/c1-13-16(11-19-21(13)2)20-17(24)23-9-7-22(8-10-23)12-14-3-5-15(18)6-4-14/h3-6,11H,7-10,12H2,1-2H3,(H,20,24)
InChIKeyIOHWYEMZQFOIMB-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.38
Rot. Bonds3

About N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide

N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (PubChem CID 19289541) has the molecular formula C17H22FN5S and a molecular weight of 347.46 g/mol. Its IUPAC name is N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
PubChem CID19289541
Molecular FormulaC17H22FN5S
Molecular Weight347.46 g/mol
Exact Mass347.16
IUPAC NameN-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
SMILESCc1c(NC(=S)N2CCN(Cc3ccc(F)cc3)CC2)cnn1C
InChIInChI=1S/C17H22FN5S/c1-13-16(11-19-21(13)2)20-17(24)23-9-7-22(8-10-23)12-14-3-5-15(18)6-4-14/h3-6,11H,7-10,12H2,1-2H3,(H,20,24)
InChIKeyIOHWYEMZQFOIMB-UHFFFAOYSA-N
XLogP2.38
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-methylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 3447571
4-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291763
4-[(4-fluorophenyl)methyl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19289511
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 4982600
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4-(pyridin-3-ylmethyl)piperazine-1-carbothioamide
CID 19293480
4-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19291631
N-(4-methylphenyl)-4-[(1-methylpyrazol-4-yl)methyl]piperazine-1-carbothioamide
CID 19291500
1,4,7,10-tetrakis[(4-fluorophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293981
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6471079
3-(4-chloro-5-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 19560484
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
CID 19291495

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide (CID 19289541) is N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is Cc1c(NC(=S)N2CCN(Cc3ccc(F)cc3)CC2)cnn1C.
What is the InChIKey of N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
The InChIKey is IOHWYEMZQFOIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN5S/c1-13-16(11-19-21(13)2)20-17(24)23-9-7-22(8-10-23)12-14-3-5-15(18)6-4-14/h3-6,11H,7-10,12H2,1-2H3,(H,20,24).
What are the key properties of N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide?
N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide has a molecular weight of 347.46 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethylpyrazol-4-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 19289541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).