N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine

C10H11ClN2S2 — CID 119082887

IUPACN-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine
SMILESCC(C)NSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H11ClN2S2/c1-6(2)13-15-10-12-8-5-7(11)3-4-9(8)14-10/h3-6,13H,1-2H3
InChIKeyOYHPTNRGTFYIAR-UHFFFAOYSA-N
MW258.80 g/mol
LogP3.95
Rot. Bonds3

About N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine

N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine (PubChem CID 119082887) has the molecular formula C10H11ClN2S2 and a molecular weight of 258.80 g/mol. Its IUPAC name is N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine
PubChem CID119082887
Molecular FormulaC10H11ClN2S2
Molecular Weight258.80 g/mol
Exact Mass258.01
IUPAC NameN-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine
SMILESCC(C)NSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C10H11ClN2S2/c1-6(2)13-15-10-12-8-5-7(11)3-4-9(8)14-10/h3-6,13H,1-2H3
InChIKeyOYHPTNRGTFYIAR-UHFFFAOYSA-N
XLogP3.95
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.80
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-pentan-3-ylacetamide
CID 3923725
N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]propan-2-amine
CID 60837389
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372977
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-cyclohexylpropanamide
CID 7372976
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 7795906
N-butan-2-yl-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3940496
(2S)-N-(4-acetamidophenyl)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propanamide
CID 8642974
(2R)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795830
(2S)-2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chlorophenyl)propanamide
CID 7795829
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
2-butan-2-yl-5-chloro-1,3-benzothiazole
CID 58291254
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]acetamide
CID 10500759

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine?
The IUPAC name of N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine (CID 119082887) is N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine.
What is the SMILES notation for N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine?
The canonical SMILES for N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine is CC(C)NSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine?
The InChIKey is OYHPTNRGTFYIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S2/c1-6(2)13-15-10-12-8-5-7(11)3-4-9(8)14-10/h3-6,13H,1-2H3.
What are the key properties of N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine?
N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine has a molecular weight of 258.80 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]propan-2-amine is sourced from PubChem (CID 119082887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).