4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide

C20H22N4S2 — CID 8696465

IUPAC4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H22N4S2/c25-20(21-14-16-6-2-1-3-7-16)24-12-10-23(11-13-24)15-19-22-17-8-4-5-9-18(17)26-19/h1-9H,10-15H2,(H,21,25)
InChIKeyNHEMDBJBLLCUMK-UHFFFAOYSA-N
MW382.56 g/mol
LogP3.49
Rot. Bonds4

About 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide

4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide (PubChem CID 8696465) has the molecular formula C20H22N4S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide
PubChem CID8696465
Molecular FormulaC20H22N4S2
Molecular Weight382.56 g/mol
Exact Mass382.13
IUPAC Name4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide
SMILESS=C(NCc1ccccc1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C20H22N4S2/c25-20(21-14-16-6-2-1-3-7-16)24-12-10-23(11-13-24)15-19-22-17-8-4-5-9-18(17)26-19/h1-9H,10-15H2,(H,21,25)
InChIKeyNHEMDBJBLLCUMK-UHFFFAOYSA-N
XLogP3.49
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 53.49
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-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-benzothiazole
CID 112769518
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166165
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
(2R)-2-(1,3-benzothiazol-2-yl)-N-benzylpyrrolidine-1-carbothioamide
CID 8770961
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
1-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-benzylthiourea
CID 8628473
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
2-[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 112764820
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide (CID 8696465) is 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide is S=C(NCc1ccccc1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide?
The InChIKey is NHEMDBJBLLCUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4S2/c25-20(21-14-16-6-2-1-3-7-16)24-12-10-23(11-13-24)15-19-22-17-8-4-5-9-18(17)26-19/h1-9H,10-15H2,(H,21,25).
What are the key properties of 4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide?
4-(1,3-benzothiazol-2-ylmethyl)-N-benzylpiperazine-1-carbothioamide has a molecular weight of 382.56 g/mol, XLogP of 3.49, 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-ylmethyl)-N-benzylpiperazine-1-carbothioamide is sourced from PubChem (CID 8696465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).