N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide

C16H22N4S2 — CID 108781518

IUPACN-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C16H22N4S2/c1-3-12-5-6-13-14(11-12)22-16(18-13)20-9-7-19(8-10-20)15(21)17-4-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,21)
InChIKeyCGKSUKRZSIWOMB-UHFFFAOYSA-N
MW334.51 g/mol
LogP2.88
Rot. Bonds3

About N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide

N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide (PubChem CID 108781518) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
PubChem CID108781518
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC NameN-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide
SMILESCCNC(=S)N1CCN(c2nc3ccc(CC)cc3s2)CC1
InChIInChI=1S/C16H22N4S2/c1-3-12-5-6-13-14(11-12)22-16(18-13)20-9-7-19(8-10-20)15(21)17-4-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,21)
InChIKeyCGKSUKRZSIWOMB-UHFFFAOYSA-N
XLogP2.88
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 52.88
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

1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 7538935
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-fluoro-1,3-benzothiazole
CID 16941609
(E)-1-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]but-2-en-1-one
CID 108756307
2-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-6-methoxy-1,3-benzothiazole
CID 16941555
(2,5-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538954
(3,4-dimethylphenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538926
(2-chlorophenyl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7538906
6-ethyl-2-(4-methylsulfonylpiperazin-1-yl)-1,3-benzothiazole
CID 108781505
(2,5-dichlorothiophen-3-yl)-[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 41115059
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108756308
6-ethyl-2-[4-(3-methylphenyl)piperazin-1-yl]-1,3-benzothiazole
CID 121081540
[4-(6-ethyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 121083127

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide?
The IUPAC name of N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide (CID 108781518) is N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide.
What is the SMILES notation for N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide?
The canonical SMILES for N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide is CCNC(=S)N1CCN(c2nc3ccc(CC)cc3s2)CC1.
What is the InChIKey of N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide?
The InChIKey is CGKSUKRZSIWOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S2/c1-3-12-5-6-13-14(11-12)22-16(18-13)20-9-7-19(8-10-20)15(21)17-4-2/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,21).
What are the key properties of N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide?
N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide has a molecular weight of 334.51 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(6-ethyl-1,3-benzothiazol-2-yl)piperazine-1-carbothioamide is sourced from PubChem (CID 108781518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).