[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

C16H24N4OS3 — CID 1392024

IUPAC[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESC[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCN(C)CC3)sc2C1
InChIInChI=1S/C16H24N4OS3/c1-11-3-4-12-13(9-11)24-15(17-12)18-14(21)10-23-16(22)20-7-5-19(2)6-8-20/h11H,3-10H2,1-2H3,(H,17,18,21)/t11-/m0/s1
InChIKeyCTKWBKPGLCGLMZ-NSHDSACASA-N
MW384.60 g/mol
LogP2.47
Rot. Bonds3

About [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate

[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (PubChem CID 1392024) has the molecular formula C16H24N4OS3 and a molecular weight of 384.60 g/mol. Its IUPAC name is [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
PubChem CID1392024
Molecular FormulaC16H24N4OS3
Molecular Weight384.60 g/mol
Exact Mass384.11
IUPAC Name[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate
SMILESC[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCN(C)CC3)sc2C1
InChIInChI=1S/C16H24N4OS3/c1-11-3-4-12-13(9-11)24-15(17-12)18-14(21)10-23-16(22)20-7-5-19(2)6-8-20/h11H,3-10H2,1-2H3,(H,17,18,21)/t11-/m0/s1
InChIKeyCTKWBKPGLCGLMZ-NSHDSACASA-N
XLogP2.47
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.60
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-phenylpiperazine-1-carbodithioate
CID 1396464
[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 47119162
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrrolidine-1-carboxamide
CID 47199587
1-(1-methylpiperidine-4-carbonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246358
3-amino-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butanamide
CID 119689310
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17469606
[2-oxo-2-[(4-oxo-1,3-benzothiazin-2-yl)amino]ethyl] 4-methylpiperazine-1-carbodithioate
CID 2068424
1-acetyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246357
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
3-(4-methylphenyl)sulfanyl-N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]propanamide
CID 7254576
2-(1H-benzimidazol-2-ylsulfanyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 2945619
2-(1,5-dimethyl-6-oxopyrimidin-4-yl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 91951790

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The IUPAC name of [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate (CID 1392024) is [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate.
What is the SMILES notation for [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The canonical SMILES for [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is C[C@H]1CCc2nc(NC(=O)CSC(=S)N3CCN(C)CC3)sc2C1.
What is the InChIKey of [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
The InChIKey is CTKWBKPGLCGLMZ-NSHDSACASA-N. The full InChI is InChI=1S/C16H24N4OS3/c1-11-3-4-12-13(9-11)24-15(17-12)18-14(21)10-23-16(22)20-7-5-19(2)6-8-20/h11H,3-10H2,1-2H3,(H,17,18,21)/t11-/m0/s1.
What are the key properties of [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate?
[2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate has a molecular weight of 384.60 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amino]-2-oxoethyl] 4-methylpiperazine-1-carbodithioate is sourced from PubChem (CID 1392024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).