4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide

C16H22N4S2 — CID 3191992

IUPAC4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H22N4S2/c1-2-3-8-17-15(21)19-9-11-20(12-10-19)16-18-13-6-4-5-7-14(13)22-16/h4-7H,2-3,8-12H2,1H3,(H,17,21)
InChIKeyKEWFWUUDPLXSDD-UHFFFAOYSA-N
MW334.51 g/mol
LogP3.09
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide

4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide (PubChem CID 3191992) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide
PubChem CID3191992
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide
SMILESCCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H22N4S2/c1-2-3-8-17-15(21)19-9-11-20(12-10-19)16-18-13-6-4-5-7-14(13)22-16/h4-7H,2-3,8-12H2,1H3,(H,17,21)
InChIKeyKEWFWUUDPLXSDD-UHFFFAOYSA-N
XLogP3.09
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide (CID 3191992) is 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide is CCCCNC(=S)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide?
The InChIKey is KEWFWUUDPLXSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S2/c1-2-3-8-17-15(21)19-9-11-20(12-10-19)16-18-13-6-4-5-7-14(13)22-16/h4-7H,2-3,8-12H2,1H3,(H,17,21).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide?
4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide has a molecular weight of 334.51 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-butylpiperazine-1-carbothioamide is sourced from PubChem (CID 3191992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).