4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide

C18H23ClN4S2 — CID 3223722

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C18H23ClN4S2/c1-13(2)11-20-17(24)22-7-9-23(10-8-22)18-21-16(12-25-18)14-3-5-15(19)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,20,24)
InChIKeyRQJOQECENSPTND-UHFFFAOYSA-N
MW395.00 g/mol
LogP4.12
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide (PubChem CID 3223722) has the molecular formula C18H23ClN4S2 and a molecular weight of 395.00 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
PubChem CID3223722
Molecular FormulaC18H23ClN4S2
Molecular Weight395.00 g/mol
Exact Mass394.11
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
SMILESCC(C)CNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1
InChIInChI=1S/C18H23ClN4S2/c1-13(2)11-20-17(24)22-7-9-23(10-8-22)18-21-16(12-25-18)14-3-5-15(19)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,20,24)
InChIKeyRQJOQECENSPTND-UHFFFAOYSA-N
XLogP4.12
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.00
LogP ≤ 54.12
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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 3223728
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 3223742
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758633
4-(4-chlorophenyl)-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 19654467
N-methyl-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447486
N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447246
(4-chlorophenyl)-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 45076516
N-[3-(diethylamino)propyl]-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223620
N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447493
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-propylpiperazine-1-carbothioamide
CID 3223675
N-(2-ethoxyphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447258
N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 1447422

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide (CID 3223722) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide is CC(C)CNC(=S)N1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
The InChIKey is RQJOQECENSPTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4S2/c1-13(2)11-20-17(24)22-7-9-23(10-8-22)18-21-16(12-25-18)14-3-5-15(19)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,20,24).
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide has a molecular weight of 395.00 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).