N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide

C23H26N4S2 — CID 1447493

IUPACN-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C23H26N4S2/c1-3-18-6-4-5-7-20(18)24-22(28)26-12-14-27(15-13-26)23-25-21(16-29-23)19-10-8-17(2)9-11-19/h4-11,16H,3,12-15H2,1-2H3,(H,24,28)
InChIKeyBUBIBTGDIRMJCY-UHFFFAOYSA-N
MW422.62 g/mol
LogP5.20
Rot. Bonds4

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

N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (PubChem CID 1447493) has the molecular formula C23H26N4S2 and a molecular weight of 422.62 g/mol. Its IUPAC name is N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
PubChem CID1447493
Molecular FormulaC23H26N4S2
Molecular Weight422.62 g/mol
Exact Mass422.16
IUPAC NameN-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
SMILESCCc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1
InChIInChI=1S/C23H26N4S2/c1-3-18-6-4-5-7-20(18)24-22(28)26-12-14-27(15-13-26)23-25-21(16-29-23)19-10-8-17(2)9-11-19/h4-11,16H,3,12-15H2,1-2H3,(H,24,28)
InChIKeyBUBIBTGDIRMJCY-UHFFFAOYSA-N
XLogP5.20
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 55.20
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-(2-ethylphenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1438361
N-methyl-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447486
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
N-benzyl-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide
CID 1447246
2-methyl-N'-[2-[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazin-1-yl]acetyl]propanehydrazide
CID 1447479
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-(4-methoxyphenyl)piperazine-1-carbothioamide
CID 3223742
N-(2-fluorophenyl)-4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]piperazine-1-carboxamide
CID 1438372
1-[4-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 126758633
1-[4-[4-(4-bromophenyl)-1,3-thiazol-2-yl]piperazin-1-yl]ethanone
CID 46907737
4-(5-chloro-2-methylphenyl)-N-(2-ethylphenyl)piperazine-1-carbothioamide
CID 19655011

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The IUPAC name of N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide (CID 1447493) is N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The canonical SMILES for N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is CCc1ccccc1NC(=S)N1CCN(c2nc(-c3ccc(C)cc3)cs2)CC1.
What is the InChIKey of N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
The InChIKey is BUBIBTGDIRMJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4S2/c1-3-18-6-4-5-7-20(18)24-22(28)26-12-14-27(15-13-26)23-25-21(16-29-23)19-10-8-17(2)9-11-19/h4-11,16H,3,12-15H2,1-2H3,(H,24,28).
What are the key properties of N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide?
N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide has a molecular weight of 422.62 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 1447493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).