3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione

C21H30FN3S2 — CID 58511956

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione
SMILESFc1ccc2c(c1)sc(=S)n2CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H30FN3S2/c22-17-8-9-19-20(16-17)27-21(26)25(19)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2
InChIKeyMKSZBOQEADPBIB-UHFFFAOYSA-N
MW407.62 g/mol
LogP5.30
Rot. Bonds6

About 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione

3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione (PubChem CID 58511956) has the molecular formula C21H30FN3S2 and a molecular weight of 407.62 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione
PubChem CID58511956
Molecular FormulaC21H30FN3S2
Molecular Weight407.62 g/mol
Exact Mass407.19
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione
SMILESFc1ccc2c(c1)sc(=S)n2CCCCN1CCN(C2CCCCC2)CC1
InChIInChI=1S/C21H30FN3S2/c22-17-8-9-19-20(16-17)27-21(26)25(19)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2
InChIKeyMKSZBOQEADPBIB-UHFFFAOYSA-N
XLogP5.30
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.62
LogP ≤ 55.30
H-Bond Donors ≤ 50
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

10-(2-(1-Pyrrolidinyl)ethyl)-10H-phenothiazine
CID 10646
3-(4-(4-cyclohexylpiperazin-1-yl)butyl)benzo(d)thiazole-2(3H)-thione
CID 17756659
3-[4-(4-Cyclohexylpiperazin-1-yl)butyl]-1,3-benzothiazol-2-one
CID 24807084
3-(4-(4-Cyclohexylpiperazin-1-yl)pentyl)-6-flourobenzo[d]thiazol-2(3h)-one
CID 58511937
3-(Piperidinomethyl)-2-benzothiazolinethione
CID 248759
3-[6-(4-Phenylpiperazin-1-yl)hexyl]-1,3-benzothiazol-2-one
CID 118713682
3-[7-(4-Phenylpiperazin-1-yl)heptyl]-1,3-benzothiazol-2-one
CID 118713686
2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712663
(2Z)-2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)-N-phenylethanethioamide
CID 1712666
3-[2-(4-Cyclohexylpiperazin-1-yl)ethyl]-1,3-benzothiazol-2-one
CID 24806898
3-[3-(4-Cyclohexylpiperazin-1-yl)propyl]-1,3-benzothiazol-2-one
CID 24806899
3-[5-(4-Cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazol-2-one
CID 24807085

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione (CID 58511956) is 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione is Fc1ccc2c(c1)sc(=S)n2CCCCN1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione?
The InChIKey is MKSZBOQEADPBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3S2/c22-17-8-9-19-20(16-17)27-21(26)25(19)11-5-4-10-23-12-14-24(15-13-23)18-6-2-1-3-7-18/h8-9,16,18H,1-7,10-15H2.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione?
3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione has a molecular weight of 407.62 g/mol, XLogP of 5.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyclohexylpiperazin-1-yl)butyl]-6-fluoro-1,3-benzothiazole-2-thione is sourced from PubChem (CID 58511956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).