ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate

C15H21N3S2 — CID 163599423

IUPACethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate
SMILES[H]/N=C(/CCCc1ccc2c(c1)s/c(=N\[H])n2CC)SCC
InChIInChI=1S/C15H21N3S2/c1-3-18-12-9-8-11(10-13(12)20-15(18)17)6-5-7-14(16)19-4-2/h8-10,16-17H,3-7H2,1-2H3/b16-14-,17-15-
InChIKeyGWHSHQKFKNDZFT-RYOQUFEFSA-N
MW307.49 g/mol
LogP4.26
Rot. Bonds6

About ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate

ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate (PubChem CID 163599423) has the molecular formula C15H21N3S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate.

Molecular Properties

Compound Nameethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate
PubChem CID163599423
Molecular FormulaC15H21N3S2
Molecular Weight307.49 g/mol
Exact Mass307.12
IUPAC Nameethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate
SMILES[H]/N=C(/CCCc1ccc2c(c1)s/c(=N\[H])n2CC)SCC
InChIInChI=1S/C15H21N3S2/c1-3-18-12-9-8-11(10-13(12)20-15(18)17)6-5-7-14(16)19-4-2/h8-10,16-17H,3-7H2,1-2H3/b16-14-,17-15-
InChIKeyGWHSHQKFKNDZFT-RYOQUFEFSA-N
XLogP4.26
TPSA52.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate?
The IUPAC name of ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate (CID 163599423) is ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate.
What is the SMILES notation for ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate?
The canonical SMILES for ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate is [H]/N=C(/CCCc1ccc2c(c1)s/c(=N\[H])n2CC)SCC.
What is the InChIKey of ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate?
The InChIKey is GWHSHQKFKNDZFT-RYOQUFEFSA-N. The full InChI is InChI=1S/C15H21N3S2/c1-3-18-12-9-8-11(10-13(12)20-15(18)17)6-5-7-14(16)19-4-2/h8-10,16-17H,3-7H2,1-2H3/b16-14-,17-15-.
What are the key properties of ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate?
ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate has a molecular weight of 307.49 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethyl-2-imino-1,3-benzothiazol-6-yl)butanimidothioate is sourced from PubChem (CID 163599423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).