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

C12H14ClN3S — CID 169369012

IUPAC2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide
SMILESCCCc1nc2ccc(/N=C(/N)CCl)cc2s1
InChIInChI=1S/C12H14ClN3S/c1-2-3-12-16-9-5-4-8(6-10(9)17-12)15-11(14)7-13/h4-6H,2-3,7H2,1H3,(H2,14,15)
InChIKeyQQMLIJHKDBXVHY-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.48
Rot. Bonds4

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

2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide (PubChem CID 169369012) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide
PubChem CID169369012
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide
SMILESCCCc1nc2ccc(/N=C(/N)CCl)cc2s1
InChIInChI=1S/C12H14ClN3S/c1-2-3-12-16-9-5-4-8(6-10(9)17-12)15-11(14)7-13/h4-6H,2-3,7H2,1H3,(H2,14,15)
InChIKeyQQMLIJHKDBXVHY-UHFFFAOYSA-N
XLogP3.48
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propyl-1,3-benzothiazol-6-yl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide (CID 169369012) is 2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide is CCCc1nc2ccc(/N=C(/N)CCl)cc2s1.
What is the InChIKey of 2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide?
The InChIKey is QQMLIJHKDBXVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-2-3-12-16-9-5-4-8(6-10(9)17-12)15-11(14)7-13/h4-6H,2-3,7H2,1H3,(H2,14,15).
What are the key properties of 2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide?
2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide has a molecular weight of 267.79 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(2-propyl-1,3-benzothiazol-6-yl)ethanimidamide is sourced from PubChem (CID 169369012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).