methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate

C17H23N3O2S2 — CID 9097395

IUPACmethyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C17H23N3O2S2/c1-20(12-15-19-13-8-5-6-9-14(13)24-15)17(23)18-11-7-3-4-10-16(21)22-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,23)
InChIKeyXBBIDYJNQIADQD-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.34
Rot. Bonds8

About methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate

methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate (PubChem CID 9097395) has the molecular formula C17H23N3O2S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate
PubChem CID9097395
Molecular FormulaC17H23N3O2S2
Molecular Weight365.52 g/mol
Exact Mass365.12
IUPAC Namemethyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=S)N(C)Cc1nc2ccccc2s1
InChIInChI=1S/C17H23N3O2S2/c1-20(12-15-19-13-8-5-6-9-14(13)24-15)17(23)18-11-7-3-4-10-16(21)22-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,23)
InChIKeyXBBIDYJNQIADQD-UHFFFAOYSA-N
XLogP3.34
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.34
H-Bond Donors ≤ 51
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

methyl 6-[3-(1,3-benzothiazol-2-yl)propanoylamino]hexanoate
CID 9221053
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
methyl 6-[[5-(1,3-benzothiazol-2-yl)furan-2-carbonyl]amino]hexanoate
CID 134014872
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
1-(1,3-benzothiazol-2-ylmethyl)-3-(2-fluorophenyl)-1-methylthiourea
CID 9097337
N-(1,3-benzothiazol-2-ylmethyl)-3-chloro-N-methylpropanamide
CID 43346972
methyl 6-[[(2R)-2-(1,3-benzothiazol-2-yl)piperidine-1-carbothioyl]amino]hexanoate
CID 8563060
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30938717
N-(1,3-benzothiazol-2-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 9372481
N-[3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-3-oxopropyl]-2-chlorobenzamide
CID 9372601

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate?
The IUPAC name of methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate (CID 9097395) is methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate is COC(=O)CCCCCNC(=S)N(C)Cc1nc2ccccc2s1.
What is the InChIKey of methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate?
The InChIKey is XBBIDYJNQIADQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S2/c1-20(12-15-19-13-8-5-6-9-14(13)24-15)17(23)18-11-7-3-4-10-16(21)22-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,23).
What are the key properties of methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate?
methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate has a molecular weight of 365.52 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[1,3-benzothiazol-2-ylmethyl(methyl)carbamothioyl]amino]hexanoate is sourced from PubChem (CID 9097395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).