2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile

C14H17N3S2 — CID 106805091

IUPAC2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile
SMILESCCC(N)(C#N)CCCSc1nc2ccccc2s1
InChIInChI=1S/C14H17N3S2/c1-2-14(16,10-15)8-5-9-18-13-17-11-6-3-4-7-12(11)19-13/h3-4,6-7H,2,5,8-9,16H2,1H3
InChIKeyYWGPVOMDXFOIET-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.80
Rot. Bonds6

About 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile

2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile (PubChem CID 106805091) has the molecular formula C14H17N3S2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile
PubChem CID106805091
Molecular FormulaC14H17N3S2
Molecular Weight291.44 g/mol
Exact Mass291.09
IUPAC Name2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile
SMILESCCC(N)(C#N)CCCSc1nc2ccccc2s1
InChIInChI=1S/C14H17N3S2/c1-2-14(16,10-15)8-5-9-18-13-17-11-6-3-4-7-12(11)19-13/h3-4,6-7H,2,5,8-9,16H2,1H3
InChIKeyYWGPVOMDXFOIET-UHFFFAOYSA-N
XLogP3.80
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpentan-2-ol
CID 64812798
2-(2-ethylsulfinylethylsulfanyl)-1,3-benzothiazole
CID 847090
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]-1,3-benzothiazole
CID 17390776
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
(4-cyanophenyl)methyl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191484
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
N-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl]propan-2-amine
CID 53211541
3-(1,3-benzothiazol-2-ylsulfanyl)propanoyl 3-(1,3-benzothiazol-2-ylsulfanyl)propanoate
CID 88662878
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]cyclopropanamine
CID 60648664
methyl 2-amino-4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 63034653

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile?
The IUPAC name of 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile (CID 106805091) is 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile.
What is the SMILES notation for 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile?
The canonical SMILES for 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile is CCC(N)(C#N)CCCSc1nc2ccccc2s1.
What is the InChIKey of 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile?
The InChIKey is YWGPVOMDXFOIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S2/c1-2-14(16,10-15)8-5-9-18-13-17-11-6-3-4-7-12(11)19-13/h3-4,6-7H,2,5,8-9,16H2,1H3.
What are the key properties of 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile?
2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile has a molecular weight of 291.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(1,3-benzothiazol-2-ylsulfanyl)-2-ethylpentanenitrile is sourced from PubChem (CID 106805091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).