2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide

C12H14ClN3S2 — CID 169368120

IUPAC2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide
SMILESCC(C)Sc1nc2ccc(/N=C(/N)CCl)cc2s1
InChIInChI=1S/C12H14ClN3S2/c1-7(2)17-12-16-9-4-3-8(5-10(9)18-12)15-11(14)6-13/h3-5,7H,6H2,1-2H3,(H2,14,15)
InChIKeyCWZGRESYKYYZQX-UHFFFAOYSA-N
MW299.85 g/mol
LogP4.02
Rot. Bonds4

About 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide

2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide (PubChem CID 169368120) has the molecular formula C12H14ClN3S2 and a molecular weight of 299.85 g/mol. Its IUPAC name is 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide
PubChem CID169368120
Molecular FormulaC12H14ClN3S2
Molecular Weight299.85 g/mol
Exact Mass299.03
IUPAC Name2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide
SMILESCC(C)Sc1nc2ccc(/N=C(/N)CCl)cc2s1
InChIInChI=1S/C12H14ClN3S2/c1-7(2)17-12-16-9-4-3-8(5-10(9)18-12)15-11(14)6-13/h3-5,7H,6H2,1-2H3,(H2,14,15)
InChIKeyCWZGRESYKYYZQX-UHFFFAOYSA-N
XLogP4.02
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.85
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide (CID 169368120) is 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide is CC(C)Sc1nc2ccc(/N=C(/N)CCl)cc2s1.
What is the InChIKey of 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide?
The InChIKey is CWZGRESYKYYZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S2/c1-7(2)17-12-16-9-4-3-8(5-10(9)18-12)15-11(14)6-13/h3-5,7H,6H2,1-2H3,(H2,14,15).
What are the key properties of 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide?
2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide has a molecular weight of 299.85 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2-propan-2-ylsulfanyl-1,3-benzothiazol-6-yl)ethanimidamide is sourced from PubChem (CID 169368120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).