3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione

C22H33N3S2 — CID 58511949

IUPAC3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione
SMILESCC(CCCn1c(=S)sc2ccccc21)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H33N3S2/c1-18(23-14-16-24(17-15-23)19-9-3-2-4-10-19)8-7-13-25-20-11-5-6-12-21(20)27-22(25)26/h5-6,11-12,18-19H,2-4,7-10,13-17H2,1H3
InChIKeyVUBGRMFNMXNMMF-UHFFFAOYSA-N
MW403.66 g/mol
LogP5.55
Rot. Bonds6

About 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione

3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione (PubChem CID 58511949) has the molecular formula C22H33N3S2 and a molecular weight of 403.66 g/mol. Its IUPAC name is 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione
PubChem CID58511949
Molecular FormulaC22H33N3S2
Molecular Weight403.66 g/mol
Exact Mass403.21
IUPAC Name3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione
SMILESCC(CCCn1c(=S)sc2ccccc21)N1CCN(C2CCCCC2)CC1
InChIInChI=1S/C22H33N3S2/c1-18(23-14-16-24(17-15-23)19-9-3-2-4-10-19)8-7-13-25-20-11-5-6-12-21(20)27-22(25)26/h5-6,11-12,18-19H,2-4,7-10,13-17H2,1H3
InChIKeyVUBGRMFNMXNMMF-UHFFFAOYSA-N
XLogP5.55
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.66
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione?
The IUPAC name of 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione (CID 58511949) is 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione.
What is the SMILES notation for 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione?
The canonical SMILES for 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione is CC(CCCn1c(=S)sc2ccccc21)N1CCN(C2CCCCC2)CC1.
What is the InChIKey of 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione?
The InChIKey is VUBGRMFNMXNMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3S2/c1-18(23-14-16-24(17-15-23)19-9-3-2-4-10-19)8-7-13-25-20-11-5-6-12-21(20)27-22(25)26/h5-6,11-12,18-19H,2-4,7-10,13-17H2,1H3.
What are the key properties of 3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione?
3-[4-(4-cyclohexylpiperazin-1-yl)pentyl]-1,3-benzothiazole-2-thione has a molecular weight of 403.66 g/mol, XLogP of 5.55, 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)pentyl]-1,3-benzothiazole-2-thione is sourced from PubChem (CID 58511949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).