N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

C21H30FN5S2 — CID 3223620

IUPACN-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCN(CC)CCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C21H30FN5S2/c1-3-25(4-2)11-5-10-23-20(28)26-12-14-27(15-13-26)21-24-19(16-29-21)17-6-8-18(22)9-7-17/h6-9,16H,3-5,10-15H2,1-2H3,(H,23,28)
InChIKeyFSKSDDYTVAGMMN-UHFFFAOYSA-N
MW435.64 g/mol
LogP3.68
Rot. Bonds8

About N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 3223620) has the molecular formula C21H30FN5S2 and a molecular weight of 435.64 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID3223620
Molecular FormulaC21H30FN5S2
Molecular Weight435.64 g/mol
Exact Mass435.19
IUPAC NameN-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCN(CC)CCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1
InChIInChI=1S/C21H30FN5S2/c1-3-25(4-2)11-5-10-23-20(28)26-12-14-27(15-13-26)21-24-19(16-29-21)17-6-8-18(22)9-7-17/h6-9,16H,3-5,10-15H2,1-2H3,(H,23,28)
InChIKeyFSKSDDYTVAGMMN-UHFFFAOYSA-N
XLogP3.68
TPSA34.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447246
N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447258
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 3223722
N-methyl-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447486
1-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133371083
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-propylpiperazine-1-carbothioamide
CID 3223675
N-(2-ethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1438361
4-(4-fluorophenyl)-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole
CID 166227981
cyclohexyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 1438379
N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447493
cyclopropyl-[4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-1,4-diazepan-1-yl]methanone
CID 133499169
2-(4-ethoxypiperidin-1-yl)-4-(4-fluorophenyl)-1,3-thiazole
CID 133371636

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 3223620) is N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is CCN(CC)CCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1.
What is the InChIKey of N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is FSKSDDYTVAGMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5S2/c1-3-25(4-2)11-5-10-23-20(28)26-12-14-27(15-13-26)21-24-19(16-29-21)17-6-8-18(22)9-7-17/h6-9,16H,3-5,10-15H2,1-2H3,(H,23,28).
What are the key properties of N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 435.64 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 3223620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).