N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide

C15H22N2OS2 — CID 141242081

IUPACN-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide
SMILESCCCN(CCC(C)C)S(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H22N2OS2/c1-4-10-17(11-9-12(2)3)20(18)15-16-13-7-5-6-8-14(13)19-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyQWKMIFWMDQTYKB-UHFFFAOYSA-N
MW310.49 g/mol
LogP4.08
Rot. Bonds7

About N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide

N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide (PubChem CID 141242081) has the molecular formula C15H22N2OS2 and a molecular weight of 310.49 g/mol. Its IUPAC name is N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide
PubChem CID141242081
Molecular FormulaC15H22N2OS2
Molecular Weight310.49 g/mol
Exact Mass310.12
IUPAC NameN-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide
SMILESCCCN(CCC(C)C)S(=O)c1nc2ccccc2s1
InChIInChI=1S/C15H22N2OS2/c1-4-10-17(11-9-12(2)3)20(18)15-16-13-7-5-6-8-14(13)19-15/h5-8,12H,4,9-11H2,1-3H3
InChIKeyQWKMIFWMDQTYKB-UHFFFAOYSA-N
XLogP4.08
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(R)-phenylsulfinyl]-1,3-benzothiazole
CID 99868112
2-[(R)-ethenylsulfinyl]-1,3-benzothiazole
CID 94044917
(2R)-2-[(R)-1,3-benzothiazol-2-ylmethylsulfinyl]-N-propylpropanamide
CID 95296726
2-[2-(4-methylphenyl)sulfinylethylsulfinyl]-1,3-benzothiazole
CID 101004247
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
ethyl 2-(1,3-benzothiazol-2-yl)-3-methylbutanoate
CID 79474808
N-(1,3-benzothiazol-2-yl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103721021
1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
CID 71072086
2-(5,6,6-trifluorohex-1-enylsulfinyl)-1,3-benzothiazole
CID 91014111
2-[1,3-benzothiazol-2-yl(methyl)amino]-N,N-dipropylacetamide
CID 90605326
methyl 3-(1,3-benzothiazol-2-ylsulfinyl)propanoate
CID 20524676
N-(7-methyloctyl)-1,3-benzothiazol-2-amine
CID 103603190

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide?
The IUPAC name of N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide (CID 141242081) is N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide.
What is the SMILES notation for N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide?
The canonical SMILES for N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide is CCCN(CCC(C)C)S(=O)c1nc2ccccc2s1.
What is the InChIKey of N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide?
The InChIKey is QWKMIFWMDQTYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS2/c1-4-10-17(11-9-12(2)3)20(18)15-16-13-7-5-6-8-14(13)19-15/h5-8,12H,4,9-11H2,1-3H3.
What are the key properties of N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide?
N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide has a molecular weight of 310.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-N-propyl-1,3-benzothiazole-2-sulfinamide is sourced from PubChem (CID 141242081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).