6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine

C11H13ClN2S2 — CID 79526174

IUPAC6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
SMILESCSCCCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H13ClN2S2/c1-15-6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyAQGKJVMQTQUQFO-UHFFFAOYSA-N
MW272.83 g/mol
LogP4.11
Rot. Bonds5

About 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine

6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine (PubChem CID 79526174) has the molecular formula C11H13ClN2S2 and a molecular weight of 272.83 g/mol. Its IUPAC name is 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
PubChem CID79526174
Molecular FormulaC11H13ClN2S2
Molecular Weight272.83 g/mol
Exact Mass272.02
IUPAC Name6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
SMILESCSCCCNc1nc2ccc(Cl)cc2s1
InChIInChI=1S/C11H13ClN2S2/c1-15-6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyAQGKJVMQTQUQFO-UHFFFAOYSA-N
XLogP4.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.83
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142262
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
4-[(6-chloro-1,3-benzothiazol-2-yl)amino]butanamide
CID 79526160
6-chloro-N-(2-ethoxyethyl)-1,3-benzothiazol-2-amine
CID 79529020
N-(2-butoxyethyl)-6-chloro-1,3-benzothiazol-2-amine
CID 79526073
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
6-chloro-N-methyl-1,3-benzothiazol-2-amine
CID 10774358
6-chloro-N-(2-cyclobutylethyl)-1,3-benzothiazol-2-amine
CID 113479115
6-chloro-N-[(4-ethylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 106900344
3-[(6-chloro-1,3-benzothiazol-2-yl)amino]-N-propylpropanamide
CID 79525880
6-chloro-N-[(4-fluorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 935527
6-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 79528936

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine (CID 79526174) is 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine is CSCCCNc1nc2ccc(Cl)cc2s1.
What is the InChIKey of 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine?
The InChIKey is AQGKJVMQTQUQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2S2/c1-15-6-2-5-13-11-14-9-4-3-8(12)7-10(9)16-11/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine?
6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine has a molecular weight of 272.83 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 79526174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).