N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine

C12H16ClN3S — CID 45496626

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc2c(Cl)cccc2s1
InChIInChI=1S/C12H16ClN3S/c1-16(2)8-4-7-14-12-15-11-9(13)5-3-6-10(11)17-12/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyLUTAXTNVFRUBOI-UHFFFAOYSA-N
MW269.80 g/mol
LogP3.31
Rot. Bonds5

About N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine

N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 45496626) has the molecular formula C12H16ClN3S and a molecular weight of 269.80 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID45496626
Molecular FormulaC12H16ClN3S
Molecular Weight269.80 g/mol
Exact Mass269.08
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1nc2c(Cl)cccc2s1
InChIInChI=1S/C12H16ClN3S/c1-16(2)8-4-7-14-12-15-11-9(13)5-3-6-10(11)17-12/h3,5-6H,4,7-8H2,1-2H3,(H,14,15)
InChIKeyLUTAXTNVFRUBOI-UHFFFAOYSA-N
XLogP3.31
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.31
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

N'-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylpropane-1,3-diamine
CID 106049330
N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride
CID 71779017
(4-chloro-1,3-benzothiazol-2-yl)hydrazine
CID 2049837
N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine
CID 79142843
N-(4,5-dimethyl-1,3-thiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 60642086
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]cyclopentanecarboxamide
CID 43964658
N-(4-chloro-1,3-benzothiazol-2-yl)hexanamide
CID 3626917
4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-1,3-benzothiazol-2-amine
CID 15578120
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-phenylacetamide
CID 7512489
methyl 4-[(4-chloro-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]benzoate;hydrochloride
CID 16808825
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3,4-dimethoxybenzamide
CID 16808820
N-(4-chloro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 3575126

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine (CID 45496626) is N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1nc2c(Cl)cccc2s1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is LUTAXTNVFRUBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3S/c1-16(2)8-4-7-14-12-15-11-9(13)5-3-6-10(11)17-12/h3,5-6H,4,7-8H2,1-2H3,(H,14,15).
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine?
N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 269.80 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 45496626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).