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

C12H17N3S — CID 172864238

IUPACN',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine
SMILESCc1nc2c(NCCN(C)C)cccc2s1
InChIInChI=1S/C12H17N3S/c1-9-14-12-10(13-7-8-15(2)3)5-4-6-11(12)16-9/h4-6,13H,7-8H2,1-3H3
InChIKeyZTQDABKHAUYYQD-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.58
Rot. Bonds4

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

N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine (PubChem CID 172864238) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine
PubChem CID172864238
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine
SMILESCc1nc2c(NCCN(C)C)cccc2s1
InChIInChI=1S/C12H17N3S/c1-9-14-12-10(13-7-8-15(2)3)5-4-6-11(12)16-9/h4-6,13H,7-8H2,1-3H3
InChIKeyZTQDABKHAUYYQD-UHFFFAOYSA-N
XLogP2.58
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N',N'-dimethyl-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine;hydrochloride
CID 71779017
4-(chloromethyl)-2-methyl-1,3-benzothiazole
CID 53421173
2-methyl-1-[(2-methyl-1,3-benzothiazol-4-yl)oxy]propan-2-amine
CID 82190144
N-(4-chloro-1,3-benzothiazol-2-yl)-N',N'-dimethylpropane-1,3-diamine
CID 45496626
1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
CID 71549283
3-N-[2-(dimethylamino)ethyl]pyridine-2,3-diamine
CID 91315804
N-(5-chloro-2-methylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28562912
N-(2,5-dimethylphenyl)-N',N'-dimethylethane-1,2-diamine
CID 28585840
N-(6-fluoro-2-pyridinyl)-N',N'-dimethylethane-1,2-diamine
CID 61229371
1-N'-[3-(2-methyl-1,3-benzothiazol-4-yl)propyl]ethane-1,1-diamine
CID 141256135
2-[2-[2-(dimethylamino)ethylamino]-6-fluorophenyl]acetic acid
CID 95454787
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 45496447

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine (CID 172864238) is N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine is Cc1nc2c(NCCN(C)C)cccc2s1.
What is the InChIKey of N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine?
The InChIKey is ZTQDABKHAUYYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9-14-12-10(13-7-8-15(2)3)5-4-6-11(12)16-9/h4-6,13H,7-8H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine?
N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine has a molecular weight of 235.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(2-methyl-1,3-benzothiazol-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 172864238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).