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

C21H21ClN4OS2 — CID 3223742

IUPAC4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1
InChIInChI=1S/C21H21ClN4OS2/c1-27-18-8-6-17(7-9-18)23-20(28)25-10-12-26(13-11-25)21-24-19(14-29-21)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H,23,28)
InChIKeyQIKMSIOYXCDUGO-UHFFFAOYSA-N
MW445.01 g/mol
LogP4.99
Rot. Bonds4

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

4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide (PubChem CID 3223742) has the molecular formula C21H21ClN4OS2 and a molecular weight of 445.01 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
PubChem CID3223742
Molecular FormulaC21H21ClN4OS2
Molecular Weight445.01 g/mol
Exact Mass444.08
IUPAC Name4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide
SMILESCOc1ccc(NC(=S)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1
InChIInChI=1S/C21H21ClN4OS2/c1-27-18-8-6-17(7-9-18)23-20(28)25-10-12-26(13-11-25)21-24-19(14-29-21)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H,23,28)
InChIKeyQIKMSIOYXCDUGO-UHFFFAOYSA-N
XLogP4.99
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.01
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 3223665
N-(4-ethoxyphenyl)-4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 1447422
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(2-methylpropyl)piperazine-1-carbothioamide
CID 3223722
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-cyclohexylpiperazine-1-carbothioamide
CID 3223728
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758633
N-methyl-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447486
N-(4-chlorophenyl)-4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]piperazine-1-carboxamide
CID 30464150
ethyl 4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carboxylate
CID 676265
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-cyclohexyl-4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447665
(4-chlorophenyl)-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]methanone
CID 45076516
4-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-N-propylpiperazine-1-carbothioamide
CID 3223675

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide (CID 3223742) is 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide is COc1ccc(NC(=S)N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is QIKMSIOYXCDUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS2/c1-27-18-8-6-17(7-9-18)23-20(28)25-10-12-26(13-11-25)21-24-19(14-29-21)15-2-4-16(22)5-3-15/h2-9,14H,10-13H2,1H3,(H,23,28).
What are the key properties of 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide?
4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 445.01 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-N-(4-methoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 3223742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).