N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine

C14H21N3S — CID 79142843

IUPACN',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine
SMILESCc1ccc2nc(NCCCCN(C)C)sc2c1
InChIInChI=1S/C14H21N3S/c1-11-6-7-12-13(10-11)18-14(16-12)15-8-4-5-9-17(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyBVLPIHQWQFHIJH-UHFFFAOYSA-N
MW263.41 g/mol
LogP3.36
Rot. Bonds6

About N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine

N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine (PubChem CID 79142843) has the molecular formula C14H21N3S and a molecular weight of 263.41 g/mol. Its IUPAC name is N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine
PubChem CID79142843
Molecular FormulaC14H21N3S
Molecular Weight263.41 g/mol
Exact Mass263.15
IUPAC NameN',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine
SMILESCc1ccc2nc(NCCCCN(C)C)sc2c1
InChIInChI=1S/C14H21N3S/c1-11-6-7-12-13(10-11)18-14(16-12)15-8-4-5-9-17(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16)
InChIKeyBVLPIHQWQFHIJH-UHFFFAOYSA-N
XLogP3.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 53.36
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-pentyl-1,3-benzothiazol-2-amine
CID 79142327
N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 79142175
6-methyl-N-(3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79142262
4-[(6-methyl-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82192999
N-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-amine
CID 78908863
N-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]ethyl]acetamide
CID 79143005
6-methyl-N-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-2-amine
CID 79142258
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 45496447
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
6-methyl-N-(3-phenylbutyl)-1,3-benzothiazol-2-amine
CID 79126739
6-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1,3-benzothiazol-2-amine
CID 79142765
6-methyl-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106419883

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine?
The IUPAC name of N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine (CID 79142843) is N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine?
The canonical SMILES for N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine is Cc1ccc2nc(NCCCCN(C)C)sc2c1.
What is the InChIKey of N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine?
The InChIKey is BVLPIHQWQFHIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3S/c1-11-6-7-12-13(10-11)18-14(16-12)15-8-4-5-9-17(2)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,16).
What are the key properties of N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine?
N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine has a molecular weight of 263.41 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine is sourced from PubChem (CID 79142843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).