3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide

C12H15N3S2 — CID 43368991

IUPAC3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide
SMILES[H]/N=C(\N)CC(CC)Sc1nc2ccccc2s1
InChIInChI=1S/C12H15N3S2/c1-2-8(7-11(13)14)16-12-15-9-5-3-4-6-10(9)17-12/h3-6,8H,2,7H2,1H3,(H3,13,14)
InChIKeyXIUAKOYSAPWNIB-UHFFFAOYSA-N
MW265.41 g/mol
LogP3.49
Rot. Bonds5

About 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide

3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide (PubChem CID 43368991) has the molecular formula C12H15N3S2 and a molecular weight of 265.41 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide
PubChem CID43368991
Molecular FormulaC12H15N3S2
Molecular Weight265.41 g/mol
Exact Mass265.07
IUPAC Name3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide
SMILES[H]/N=C(\N)CC(CC)Sc1nc2ccccc2s1
InChIInChI=1S/C12H15N3S2/c1-2-8(7-11(13)14)16-12-15-9-5-3-4-6-10(9)17-12/h3-6,8H,2,7H2,1H3,(H3,13,14)
InChIKeyXIUAKOYSAPWNIB-UHFFFAOYSA-N
XLogP3.49
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-ylsulfanyl)pentan-1-amine
CID 43530092
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 60656316
(2S)-2-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 6927172
2-(1,3-benzothiazol-2-ylsulfanyl)butanediamide
CID 70410957
ethyl 2-(1,3-benzothiazol-2-ylsulfanyl)-2-(4-methylphenyl)acetate
CID 54064077
2-(2,6-dimethylocta-2,6-dien-4-ylsulfanyl)-1,3-benzothiazole
CID 71325442
2-(1,3-benzothiazol-2-ylsulfanyl)-2-phenylethanamine
CID 55017038
S-(1,3-benzothiazol-2-yl) 2-aminoethanethioate
CID 141289258
methyl (2S)-2-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 7034825
(2R)-2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid
CID 29417264
2-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 62578110
N-(1,3-benzothiazol-2-ylsulfanyl)butan-2-amine
CID 21196958

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide?
The IUPAC name of 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide (CID 43368991) is 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide is [H]/N=C(\N)CC(CC)Sc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide?
The InChIKey is XIUAKOYSAPWNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3S2/c1-2-8(7-11(13)14)16-12-15-9-5-3-4-6-10(9)17-12/h3-6,8H,2,7H2,1H3,(H3,13,14).
What are the key properties of 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide?
3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide has a molecular weight of 265.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-ylsulfanyl)pentanimidamide is sourced from PubChem (CID 43368991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).